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A full band Monte Carlo study of the electron transport in 3C–SiC is presented based on an ab initio band structure calculation using the local density approximation to the density functional theory. The scattering rates and impact ionization transition rates have been calculated numerically from the ab initio band structure using both energy dispersion and numerical wave functions. This approach reduces the number of empirical parameters needed to a minimum. The two empirical coupling constants used have been deduced by fitting the simulated mobility as a function of lattice temperature to experimental data. The peak velocity was found to be approximately 2.2×107 cm/s with a clear negative differential mobility above 600 kV/cm. The electron initiated impact ionization coefficients were found to be 2–10 times stronger than the reported values for the hole initiated impact ionization.

A full-band ensemble Monte Carlo simulation has been used to study the high-field carrier transport properties of 4H-SiC. The complicated band structure of 4H-SiC requires the consideration of band-to-band tunneling at high electric fields. We have used two models for the band-to-band tunneling; one is based on the overlap test and the other on the solution of the multiband Schrodinger equations. The latter simulations have only been performed for holes in the c-axis direction, since the computer capacity requirement are exceedingly high. Impact-ionization transition rates and phonon scattering rates have been calculated numerically directly from the full band structure. Coupling constants for the phonon interaction have been deduced by fitting of the simulated low-field mobility as a function of lattice temperature to experimental data. Secondary hot electrons generated as a consequence of hole-initiated impact ionization are considered in the study for both models of band-to-band tunneling. When the mul...

We investigate the various cation substitutional dopants in Ga2O3 for the possibility of p–type conductivity using density functional theory. Our calculations include both standard density functional theory and hybrid functional calculations. We demonstrate that all the investigated dopants result in deep acceptor levels, not able to contribute to the p–type conductivity of Ga2O3. In light of these results, we compare our findings with other wide bandgap oxides and reexamine previous experiments on zinc doping in Ga2O3.

A generalized numerical model for the phonon-assisted optical interband transition based on the Green's function formalism was developed and implemented to investigate optical processes in germanium and silicon media intended for on-chip light emitter and laser applications. High-fidelity full band structures obtained from the empirical pseudopotential method, self-energies, and the corresponding spectral density functions for the phonon-perturbed electron and holes have been computed numerically as a function of strain, temperature, and doping level. Validation has been carried out by showing the model's ability to accurately reproduce the measured temperature dependent absorption coefficient data for both germanium and silicon. Absorption coefficients, radiative recombination rates of germanium and silicon active media were investigated with different biaxial tensile strain, doping concentrations and injection conditions. Furthermore, when the model is employed to compute the optical gain in strained germanium, we find that the use of tensile strain and high injection are the preferable approaches to obtain population inversion. At the same time, strong absorption from the spin-orbit to the heavy-hole band limits the maximum injection density that can be applied. Finally, when applied to study silicon, the proposed model also successfully reproduces the experimentally observed radiative recombination peak due to the two-phonon process.

Recent experiments of electron emission spectroscopy (EES) on III-nitride light-emitting diodes (LEDs) have shown a correlation between droop onset and hot electron emission at the cesiated surface of the LED p-cap. The observed hot electrons have been interpreted as a direct signature of Auger recombination in the LED active region, as highly energetic Auger-excited electrons would be collected in long-lived satellite valleys of the conduction band so that they would not decay on their journey to the surface across the highly doped p-contact layer. We discuss this interpretation by using a full-band Monte Carlo model based on first-principles electronic structure and lattice dynamics calculations. The results of our analysis suggest that Auger-excited electrons cannot be unambiguously detected in the LED structures used in the EES experiments. Additional experimental and simulative work are necessary to unravel the complex physics of GaN cesiated surfaces.

We employ an optically detected time-of-flight technique with femtosecond resolution that monitors the change in the electroabsorption due to charge transport in an AlGaN/GaN heterojunction p-i-n diode to measure the electron velocity overshoot in GaN at room temperature. It has been found that electron velocity overshoot occurs at electric fields as low as 105 kV/cm, with the peak transient velocity increasing with E up to ∼320 kV/cm, at which field a peak velocity of 7.25 x 10 7 cm/s is attained within the first 200 fs after photoexcitation. At higher fields, the increase in transit time with increasing field suggests the onset of negative differential resistance due to intervalley transfer. The existence of transient velocity overshoot at fields lower than the calculated peak steady-state velocity suggests that it occurs while the electrons are primarily in the r valley. Full zone Monte Carlo calculations imply that the overshoot is associated more with band nonparabolicity in the Γ valley than with intervalley transfer at fields less than 325 kV/cm, and, in conjunction with theoretical calculations employing a semiclassical transport model, confirm the importance of this nonparabolicity for the determination of the temporal shape of the transient velocity overshoot curves.

The high field hole transport in 4H-SiC has been studied using a full band Monte Carlo (MC) simulation model that includes band to band tunneling and allows mixing of the band states during carrier ...

In this paper, we present the workings of a fully numerical Monte Carlo simulator that can be employed to study transport in materials with noncubic symmetry. All of the principal ingredients of the Monte Carlo model, i.e., the energy band structure, phonon scattering rates, and impact ionization transition rate are used in numerical form. Various considerations such as k-space mesh size, numerical integration convergence, etc. that impact numerical accuracy will be discussed. The workings of the simulator are illustrated using example calculations of the bulk transport properties of GaAs and GaN. The simulation of bulk GaAs in particular challenges the numerics since the low electron effective mass within the gamma valley requires a high degree of numerical refinement to correctly capture the dynamics in this region. We calculate the steady-state drift velocity, impact ionization coefficients, valley occupations, and average carrier energy in bulk GaAs and GaN.

Various forms of carbon based complexes in GaN are studied with first-principles calculations employing Heyd-Scuseria-Ernzerhof hybrid functional within the framework of density functional theory. We consider carbon complexes made of the combinations of single impurities, i.e. $\mathrm{C_N-C_{Ga}}$, $\mathrm{C_I-C_N}$ and $\mathrm{C_I-C_{Ga}}$, where $\mathrm{C_N}$, $\mathrm{C_{Ga}}$ and $\mathrm{C_I}$ denote C substituting nitrogen, C substituting gallium and interstitial C, respectively, and of neighboring gallium/nitrogen vacancies ($\mathrm{V_{Ga}}$/$\mathrm{V_N}$), i.e. $\mathrm{C_N-V_{Ga}}$ and $\mathrm{C_{Ga}-V_N}$. Formation energies are computed for all these configurations with different charge states after full geometry optimizations. From our calculated formation energies, thermodynamic transition levels are evaluated, which are related to the thermal activation energies observed in experimental techniques such as deep level transient spectroscopy. Furthermore, the lattice relaxation energies (Franck-Condon shift) are computed to obtain optical activation energies, which are observed in experimental techniques such as deep level optical spectroscopy. We compare our calculated values of activation energies with the energies of experimentally observed C-related trap levels and identify the physical origins of these traps, which are unknown before., Comment: 17 pages, 15 figures, 12 tables. Replacement for published version

We have numerically analyzed the electromagnetic and electrical characteristics of InAsSb nBn infrared detectors employing a photon-trapping (PT) structure realized with a periodic array of pyramids intended to provide broadband operation. The three-dimensional numerical simulation model was verified by comparing the simulated dark current and quantum efficiency to experimental data. Then, the power and flexibility of the nBn PT design was used to engineer spectrally filtering PT structures. That is, detectors that have a predetermined spectral response to be more sensitive in certain spectral ranges and less sensitive in others.

Low light level imaging applications requiring high detectivity demand photon shot noise limited performance at temperatures near 300K. Analytical models, however, have provided limited insight on underlying mechanisms limiting performance in conventional planar double heterointerface In0.53Ga0.47As on InP P+n photodiodes for imaging the visible and short wave infrared. Quantitative modeling provides tools to investigate performance sensitivities and their underlying mechanisms. In this work we use three-dimensional numerical simulation to investigate intrinsically limited diffusion and Shockley-Read-Hall generation recombination dark currents for a planar P+n photodiode situated in a 3×3 mini array. We assess the influence of geometry by varying pitch, junction location, and photodiode size. Modeling shows that SRH generation currents, not including surface effects, vary with both junction perimeter and area, and that the perimeter component dominates small radius junctions. By varying the axial junction placement we show that widegap junctions result in bias-dependent quantum efficiencies that require higher reverse bias, and result in higher dark currents, than shallow homojunctions at comparable efficiencies. Finally, numerical simulation explains lateral diffusion current suppression in dense arrays in terms of suppressed minority carrier density gradients. The analysis demonstrates that the boundary condition applicable to dense arrays requires no lateral diffusion current at symmetry planes bisecting segments connecting uniformly reverse biased nearest neighbor diodes. Following Grimbergen, this leads to radial geometry curves describing dark intrinsic diffusion reductions with pitch. The quantitative modeling provides insight explaining the observation that the ideal diode equation correctly estimates dense array dark diffusion currents.

This paper presents one-dimensional numerical simulations and analytical modeling of InAs nBn detectors having n-type barrier layers with donor concentrations ranging from 1.8×10 15 to 2.5×10 16 cm -3 . We consider only “ideal” defect-free nBn detectors, in which dark current is due only to the fundamental mechanisms of Auger-1 and radiative recombination. We employ a simplified nBn geometry, with the absorber layer (AL) and contact layer (CL) having the same donor concentration and comparable thicknesses, to reveal more clearly the underlying device physics and operation of this novel infrared detector. Our simulations lead to a new model for the ideal nBn with an n-type barrier layer (BL) that consists of two ideal backto- back photodiodes connected by a voltage-dependent series resistance representing hole conduction within the BL. Increasing the BL donor concentration lowers exponentially the hole concentration in the BL, thereby exponentially increasing the BL series resistance. Reductions in dark current and photocurrent due to the valence band barrier in the n-type BL only become appreciable when the BL series resistance becomes comparable to or exceeds the sum of the diffusion current resistances of the AL and CL. This new model elucidates the overwhelming importance of the electrical type and doping concentration of the BL to the operation of the nBn detector.

Processing improvements have facilitated manufacturing reduced pixel dimensions for lattice-matched InGaAs on InP short-wave infrared detectors. Due to its technological maturity, this material system continues to garner attention for low-light level imaging applications. With pixel dimensions smaller than minority carrier diffusion lengths, optimizing array performance by reducing crosstalk from lateral carrier diffusion remains an important design issue. Analytical models, however, have provided limited insight on underlying mechanisms limiting device performance in the conventional planar double heterointerface device. Quantitative modeling provides tools to investigate performance sensitivities and their underlying mechanisms. In this work we develop a three-dimensional numerical simulation for dense P+n In0.53Ga0.47As on InP photo detector focal plane arrays using a conventional planar, back-illuminated structure. We evaluate optical generation with finite-difference time-domain analysis, and model carrier transport in a drift diffusion analysis simultaneously solving the carrier continuity and Poisson equations. Using this model we investigate modulation transfer function variations with pixel pitch and diffused junction geometries for small dimension arrays. By accounting for carrier diffusion effects, these results should provide a benchmark against which to evaluate modulation transfer function contributions from other effects, such as crosstalk attributable to photon recycling.

We have studied the performance of deep-UV avalanche photodetectors based on AlGaN alloys. We have evaluated the carrier multiplication gains and excess noise factors using a model based on recurrence equations and activated ionization coefficients derived from a full-band Monte Carlo model. We find that for devices with Al 0.4 Ga 0.6 N the excess noise factor increases linearly with the gain. When Al 0.6 Ga 0.4 N is used, the excess noise factor is significantly reduced. Finally, from the analysis of the possible device configurations, electric field distribution and its magnitude, we find that the fabrication of these devices will be challenging and alternative approaches should be considered.

We present a comparison among GaN/AlGaN, GaN/InAlGaN, and GaAs/AlGaAs quantum cascade structures based on a Monte Carlo study of carrier dynamics, to highlight the improvements offered by nitride latticematched structures. We take into account the interactions of electrons with other electrons as well as LO-phonons. The results obtained from the Monte Carlo simulations are used to calculate the population inversion of each structure to determine its temperature dependence. This study shows that the nitride-based structures offer significantly improved high-temperature performance compared to the GaAs device, including the possibility of room-temperature operation. Furthermore, by virtue of its lattice-matched nature, the GaN/InAlGaN materials system can potentially enable the high-quality growth of thick quantum cascade structures without plastic relaxation, as a way to overcome the structural issues that have so far hindered the development of these devices with nitride semiconductors.

We present a comprehensive study of the transport dynamics of electrons in the ternary compounds, Al/sub x/Ga/sub 1-x/N and In/sub x/Ga/sub 1-x/N. Calculations are made using a nonparabolic effective mass energy band model. Monte Carlo simulation that includes all of the major scattering mechanisms. The band parameters used in the simulation are extracted from optimized pseudopotential band calculations to ensure excellent agreement with experimental information and ab initio band models. The effects of alloy scattering on the electron transport physics are examined. The steady state velocity field curves and low field mobilities are calculated for representative compositions of these alloys at different temperatures and ionized impurity concentrations. A field dependent mobility model is provided for both ternary compounds AlGaN and InGaN. The parameters for the low and high field mobility models for these ternary compounds are extracted and presented. The mobility models can be employed in simulations of devices that incorporate the ternary III-nitrides.

A Monte Carlo (MC) study of the hole transport in 4H-SiC is presented using three different MC models. The three models represent different approximation levels regarding band structure and scattering formulation. The most advanced model is a completely k -vector dependent full band model while the simplest model uses three analytical bands with energy dependent scattering rates. The intermediate MC model uses a full band structure calculated using a simple k · p formulation. A comparison between the models in terms of coupling constants, scattering rate, temperature dependent mobility and saturation velocity is presented.

We report the development of AlGaN-based deep ultraviolet LEDs by plasma-assisted molecular beam epitaxy. The devices were evaluated under bare-die configuration, placed outside an integrated sphere, and were found to have optical power of 1.3 mW and 1.2 mW at 300 nm and 277 nm, under pulsed driving current of 200 mA and 500 mA, respectively. The external quantum efficiency (EQE) of the 300 nm LED is 0.16% at drive current of 90 mA. These data suggest that AlGaN alloys grown by MBE under excess Ga are capable of producing deep UV-LEDs with high IQE. (© 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)

This work presents detailed information on the band structures of the III-nitride wurtzite ternary alloys, computed through the virtual crystal approximation approach. The key ingredient of this study is the set of realistic atomic effective potentials described in Part I of the present work, dedicated to the constituent binary compounds. The model relies on the linear interpolation of the structural parameters and of the local and nonlocal effective potentials: no further empirical corrections are included. The dependence on the mole fraction is computed for the energy gaps at all the high-symmetry points, the valence-band width, and the electron effective masses in the valleys relevant for carrier-transport simulation.

The conventional method of semiconductor charge carrier transport investigations using full band ensemble Monte Carlo simulations is extended to allow for tunneling between bands during accelerated drift of the carriers. The essentially classical picture of transport, as simulated, is preserved by implementing a stochastic selection of the band index of the initial state of each scattering process associated with phonons, with impurities, or with impact ionization. Relative probabilities for the band assignment are calculated from the overlap integrals of the cell-periodic parts of Bloch wave functions belonging to different bands, for k-vectors along the carrier k-space trajectory between successive scattering events. As an example, the method is applied to Monte Carlo transport simulations for holes in 4H SiC in a homogeneous applied electric field. Tunneling between valence bands during the drift phases is shown to have a significant impact on the carrier energy distributions when large electric fields...

The high field transport properties of 4H-SiC have been studied using a bipolar full band ensemble Monte Carlo model. The impact ionization transition rates and the phonon scattering rates for both electrons and holes have been calculated numerically from the full band structure. The simulation results show a large anisotropy in the impact ionization coefficients for both electrons and holes.

In this article, we present a comprehensive, full band theoretical study of the high field, hole transport properties of the 4H phase of silicon carbide (4H-SiC). The calculations are performed using a full band ensemble Monte Carlo simulation that includes numerically tabulated impact ionization rates, and phonon and ionized impurity scattering rates. In addition, the simulation includes a mechanism, interband tunneling, by which the holes can move between bands in the proximity of band intersection points. It is found that there exists a significant anisotropy in the calculated steady-state hole drift velocity for fields applied parallel and perpendicular to the c-axis direction. Good agreement with experimental measurements of the hole initiated impact ionization coefficient for fields applied along the c axis is obtained, provided that interband tunneling in the proximity of band intersections is included in the model. If interband tunneling is not included, the calculated ionization coefficients are ...

In this paper we present a general methodology, materials theory based modeling, for predicting device performance in technologically immature materials that can proceed relatively independently of experiment. The models incorporated within this general approach extend from a fundamental physics based, microscopic analysis to macroscopic, engineering based device models. Using this scheme, we have investigated the transport and breakdown properties of several emerging wide band gap semiconductor materials, i.e. GaN, InN, 3C-SiC, and 4H-SiC. The carrier drift velocities, mobilities, and impact ionization coefficients for these materials can be predicted using the materials theory based modeling method. Using these results, device level simulations can then be made. Here we report Monte Carlo and selfconsistent charge control modeling of GaN based devices. Comparison to experimental measurements is made when possible. Good agreement between the selfconsistent charge control model calculations and experiment is obtained. Some of the issues pertinent to heterostructure bipolar transistor modeling of GaN are discussed.

In this paper, we discuss the complexities that arise in Monte Carlo based modeling of noncubic symmetry semiconductors and their related devices. We have identified three general issues, band structure, scattering mechanisms, and band intersections that require some modification of the Monte Carlo simulator from that for cubic symmetry. Owing to the increased size and number of atoms per unit cell, the band structure is far more complex in noncubic than in zincblende phase semiconductors. This added complexity is reflected by the greater number of bands, smaller Brillouin zone and concomitant increase in the number of band intersections. We present strategies for modeling the effects of band intersections on the carrier dynamics using the Monte Carlo method. It is found that the band intersection points greatly affect the carrier transport, most dramatically in the determination of the impact ionization and breakdown properties of devices and bulk material. Excellent agreement with experimental measurements of the impact ionization coefficients is obtained only when treatment of the band intersections is included within the model.

Electronic transport in wurtzite phase InN is studied using an ensemble Monte Carlo method. The model includes the full details of the first five conduction bands derived from the pseudopotential method and a numerically calculated impact ionization transition rate using a wave-vector- dependent dielectric function. Calculated results for electron transport at both low and high electric field are presented and compared with available results from simpler methods. The dependence of the relevant transport properties on the parameters is discussed, in particular in regards to the uncertainties in the band structure and coupling constants. It is found that at a field of 65 kV/cm that the peak electron drift velocity is 4.2×107 cm/s. The peak velocity in InN is substantially higher than in GaN. The velocity field curve presents a noticeable anisotropy with respect to field direction. The peak velocity decreases to 3.4×107 cm/s for a field of 70 kV/cm in the direction perpendicular to the basal plane. The elect...

Ensemble Monte Carlo calculations of electron transport at high applied electric field strengths in bulk, wurtzite phase InN are presented. The calculations are performed using a full band Monte Carlo simulation that includes a pseudopotential band structure, all of the relevant phonon scattering agents, and numerically derived impact ionization transition rates. The full details of the first five conduction bands, which extend in energy to about 8 eV above the conduction band minimum, are included in the simulation. The electron initiated impact ionization coefficients and quantum yield are calculated using the full band Monte Carlo model. Comparison is made to previous calculations for bulk GaN and ZnS. It is found that owing to the narrower band gap in InN, a lower breakdown field exists than in either GaN or ZnS.

This paper presents a theoretical study of the high field electronic transport properties of the cubic and hexagonal phases of zinc sulfide (ZnS) using an ensemble Monte Carlo method. Essential features of the model are the inclusion of realistic energy band structures calculated from a local pseudopotential method and numerically calculated impact ionization transition rates. The polar optical phonon scattering rate has also been computed numerically from the band structure. The relevant transport quantities have been computed for field values between 100 kV/cm and 2 MV/cm. On the basis of these calculations it is predicted that the electron distribution is cooler and the average energy lower in the wurtzite phase than in the zincblende phase over the entire field range examined. The difference in average energy between the two phases becomes pronounced for field magnitudes above 1 MV/cm while it is smaller in the field range between 700 kV/cm and 1 MV/cm. As a result, the ionization coefficients are exp...

Electroluminescence (EL) characterization of InGaN/GaN light-emitting diodes (LEDs), coupled with numerical device models of different sophistication, is routinely adopted not only to establish correlations between device efficiency and structural features, but also to make inferences about the loss mechanisms responsible for LED efficiency droop at high driving currents. The limits of this investigative approach are discussed here in a case study based on a comprehensive set of current- and temperature-dependent EL data from blue LEDs with low and high densities of threading dislocations (TDs). First, the effects limiting the applicability of simpler (closed-form and/or one-dimensional) classes of models are addressed, like lateral current crowding, vertical carrier distribution nonuniformity, and interband transition broadening. Then, the major sources of uncertainty affecting state-of-the-art numerical device simulation are reviewed and discussed, including (i) the approximations in the transport description through the multi-quantum-well active region, (ii) the alternative valence band parametrizations proposed to calculate the spontaneous emission rate, (iii) the difficulties in defining the Auger coefficients due to inadequacies in the microscopic quantum well description and the possible presence of extra, non-Auger high-current-density recombination mechanisms and/or Auger-induced leakage. In the case of the present LED structures, the application of three-dimensional numerical-simulation-based analysis to the EL data leads to an explanation of efficiency droop in terms of TD-related and Auger-like nonradiative losses, with a C coefficient in the 10−30 cm6/s range at room temperature, close to the larger theoretical calculations reported so far. However, a study of the combined effects of structural and model uncertainties suggests that the C values thus determined could be overestimated by about an order of magnitude. This preliminary attempt at uncertainty quantification confirms, beyond the present case, the need for an improved description of carrier transport and microscopic radiative and nonradiative recombination mechanisms in device-level LED numerical models.

What has turned into highly complex and somewhat misunderstood efficiency loss mechanisms occurring in light-emitting diodes (LEDs) based on the InN-GaN material system at high injection levels are discussed. Suggestions are made as to the dominant mechanism(s) in an open forum format as well as pointing out some of the shortcomings of the methodologies used and premises forwarded. It is unequivocally known that increased junction temperature would cause a reduction in radiative power due to mainly the reduction in radiative recombination efficiency. Another obvious mechanism is the asymmetry in doping in wide bandgap semiconductors, such as GaN, wherein the hole concentration lags well behind that of electrons in the active region. Because an electron and a hole are required for radiative recombination, the radiative efficiency cannot keep up with increasing carrier injection due to progressively lagging hole population. This results in either electron escape without radiative recombination or electron accumulation, which in turn changes the internal bias of the device, manifested as reduced internal forward bias, which reduces the rate of increase in light intensity. Some of the reports ascribe the efficiency loss at high injection levels to Auger recombination (mainly through indirect and recently reportedly direct deductions) as the main and or the only source of efficiency loss by in many cases simply relying on the temperature and injection independent (not well taken) A, B, C coefficients to fit a third order polynomial to the efficiency vs. injection current. As for the direct deduction, the spectroscopic analysis of Auger kicked hot electrons as they traverse through the Γ and L bands before being emitted into the vacuum by means of cesiated surface challenges the existing theories and some experiments regarding carrier scattering and Γ -L separation. Despite just a few reports to the contrary, the bulk of the resonant optical emission experiments do not support the Auger argument as being the main cause. In parallel, there exists a body of theoretical and experimental reports for electron overflow of ballistic/quasi-ballistic electrons traversing the active region to p-GaN, escaping recombination altogether in the active region. In fact and from the get go, the LED industry ubiquitously employed, and continues to do so, an (Al,In)GaN electron-blocking layer (EBL) to prevent electron escape for improved light output that in and of itself would more than suggest that the electron escape (overflow) does indeed occur. The only adverse effect of EBL is that it impedes hole injection due to the valence band offset between the p-type (Al,In)GaN EBL and p-GaN and also generates piezoelectric (if not lattice matched) and differential spontaneous polarization induced fields that pull down the conduction band edge at the interface reducing EBL s effectiveness. To at least reduce the aforementioned aggravating factors to some extent, the electron overflow and the associated efficiency loss can be reduced substantially (particulars of which depend on the active layer design) by inserting a stair-case electron injector (SEI) with a step-like indium composition to act as an electron cooler or by linearly graded cooler in some form or another prior to the active region. Use of multiple layered heterostructures for the active layers also plays the role of electron cooler, albeit not necessarily in the most optimum fashion. As if oblivious to the raging issues alluded to above, the LED industry has been moving along very successfully with a 2-prong approach. In one, dubbed the high voltage LED , a set of LEDs (most likely configured in the form of a full-wave bridge rectifier) operating at low currents, where the efficiency is at its maximum, is used, which also has the added benefit of much reduced power supply complexity and weight. The other is the continual improvement of layer quality and optimum active layer design, taking technological parameters into consideration, which at the time of writing sported 63% wall-plug efficiency at an injection current of 350 mA for ∼ 1.1 mm × 1.1 mm LEDs, which translates to approximately 75% efficiency once the voltage (about 3 V) and phosphor conversion efficiencies are taken into account. Assuming the same extraction and external quantum efficiencies, one obtains about 86% for each. It would not be an exaggeration to conclude that mid 90% internal quantum efficiencies are very likely in play here, which means that the purported inherent problems dominating the discussion are practically reduced to an academic exercise. Despite aggravating factors involving holes and hetero-barriers, commercial LEDs almost invariably use multilayer heterostructure designs for the active layers, loosely termed as multiple quantum wells, presumably to circumvent technological challenges and the ramifications of the polarization induced field even though double heterojunction varieties could be preferable from the point of view of hole transport. Eventually, the real limiting factors are the extent of hole supply (can be mitigated by increased hole concentration, which is well known and continually explored) and the proverbial thermal wall (can be mitigated by increased efficiency and efficient heat removal) of course.

We present a multiband envelope-function model for wurtzite nanostructures based on a rigorous numerical procedure to determine operator ordering and band parameters from nonlocal empirical pseudopotential calculations. The proposed approach, implemented within a finite-element scheme, leads to well-posed, numerically stable envelope equations that accurately reproduce full-Brillouin-zone subband dispersions of quantum systems. Although demonstrated here for III-nitride nonlocal empirical pseudopotentials, the model provides a general theoretical framework applicable to ab initio electronic structures of wurtzite semiconductors.

Auger recombination and the relaxation of the resulting excited electrons are investigated in III-nitride light-emitting diodes (LEDs) with a full-band Monte Carlo carrier transport model to assess the possibility of recovering Auger signatures from experiments. Full-Brillouin-zone calculations of Auger coefficients indicate that Auger recombination may not be negligible for LED operation, although the identification of Auger signatures from complex experiments should be supported by theoretical calculations before any claim concerning the origin of the efficiency droop can be made.

The wave-vector dependent, electron initiated, impact ionization transition rates for the cubic and hexagonal phases of ZnS have been numerically determined using a pseudopotential calculated band-structure and wave-vector dependent dielectric function. The rates for both phases show a strong dependence on the relative band structures. A detailed band-by-band analysis of the transition rate in the first Brillouin zone has been performed to determine the wave-vector dependence of the rate. The energy dependent rates have also been computed by averaging the transition rate over energy. It is found that the hexagonal phase of ZnS exhibits a higher ionization transition rate than the cubic phase. A preliminary estimation of the nature of the threshold has been made using a previously published phonon scattering rate.

In this article, the first calculations of hole initiated interband impact ionization in bulk zincblende and wurtzite phase GaN are presented. The calculations are made using an ensemble Monte Carlo simulation including the full details of all of the relevant valence bands, derived from an empirical pseudopotential approach, for each crystal type. The model also includes numerically generated hole initiated impact ionization transition rates, calculated based on the pseudopotential band structure. The calculations predict that both the average hole energies and ionization coefficients are substantially higher in the zincblende phase than in the wurtzite phase. This difference is attributed to the higher valence band effective masses and equivalently higher effective density of states found in the wurtzite polytype. Furthermore, the hole ionization coefficient is found to be comparable to the previously calculated electron ionization coefficient in zincblende GaN at an applied electric field strength of 3 MV/cm. In the wurtzite phase, the electron and hole impact ionization coefficients are predicted to be similar at high electric fields, but at lower fields, the hole ionization rate appears to be greater.

Due to the ever increasing complexity of novel semiconductor systems, it is essential to possess design tools and simulation strategies that include in the macroscopic device models the details of the microscopic physics and their dependence on the macroscopic (continuum) variables. Towards this end, we have developed robust multi-scale modeling capabilities that begin with modeling the intrinsic semiconductor properties. The models are fully capable of incorporating effects of substrate driven stress/strain and the material quality (dislocations and defects) on microscopic quantities such as the local transport coefficients and non-radiative recombination rate. Using this modeling approach we have extensively studied UV APD detectors and infrared focal plane arrays. Particular emphasis was placed on HgCdTe and InAsSb arrays incorporating photon trapping structures as well as two-color HgCdTe detectors arrays.

We have investigated crosstalk in HgCdTe photovoltaic pixel arrays employing a photon trapping (PT) structure realized with a periodic array of pillars intended to provide broadband operation. We have found that, compared to non-PT pixel arrays with similar geometry, the array employing the PT structure has a slightly higher optical crosstalk. However, when the total crosstalk is evaluated, the presence of the PT region drastically reduces the total crosstalk; making the use of the PT structure not only useful to obtain broadband operation, but also desirable for reducing crosstalk in small pitch detector arrays.

Numerical simulations play an important role in the development of large-format infrared detector array tech- nologies, especially when considering devices whose sizes are comparable to the wavelength of the radiation they are detecting. Computational models can be used to predict the optical and electrical response of such devices and evaluate designs prior to fabrication. We have developed a simulation framework which solves Maxwell’s equations to determine the electromagnetic properties of a detector and subsequently uses a drift-diffusion ap- proach to asses the electrical response. We apply these techniques to gauge the effects of cathode placement on the inter- and intra-pixel attributes of compositionally graded and constant Hg1−xCdxTe mid-wavelength infrared detectors. In particular, the quantum efficiency, nearest-neighbor crosstalk, and modulation transfer function are evaluated for several device architectures.

We have investigated the quantum effiency in HgCdTe photovoltaic pixel arrays employing a photon-trapping structure realized with a periodic array of pillars intended to provide broadband operation. We have found that the quantum efficiency depends heavily on the passivation of the pillar surface. Pillars passivated with anodicoxide have a large fixed positive charge on the pillar surface. We use our three-dimensional numerical simulation model to study the effect of surface charge and surface recombination velocity on the exterior of the pillars. We then evaluate the quantum efficiency of this structure subject to different surface conditions. We have found that by themselves, the surface charge and surface recombination are detrimental to the quantum efficiency but the quantum efficiency is recovered when both phenomena are present. We will discuss the effects of these phenomena and the trade offs that exist between the two.

This paper presents one-dimensional numerical simulations and analytical modeling of ideal (only diffusion current and only Auger-1 and radiative recombination) InAs nBn detectors having n-type barrier layers, with donor concentrations ranging from 1.8×1015 to 2.5×1016 cm-3. We examine quantitatively the three space charge regions in the nBn detector with an n-type barrier layer (BL), and determine criteria for combinations of bias voltage and BL donor concentration that allow operation of the nBn with no depletion region in the narrow-gap absorber layer (AL) or contact layer (CL). We determine the quantitative characteristics of the valence band barrier that is present for an n-type BL. From solution of Poisson’s equation in the uniformly doped BL, we derive analytical expressions for the valence band barrier heights versus bias voltage for holes in both the AL and the CL. These expressions show that the VB barrier height varies linearly with the BL donor concentration and as the square of the BL width. Using these expressions, we constructed a phenomenological equation for the dark current density versus bias voltage which agrees reasonably well with the shape of the J(V) curves from numerical simulations. Our simulations suggest that the nBn detector should be able to be operated at or near zero-bias voltage.

The growing importance of In 0:18 Al 0:82 N stems from the fact that it can be grown lattice matched to GaN and for its potential applications in a large number of electronics and optoelectronics devices. In this work we employed a full band Monte-Carlo approach to study the carrier transport properties of this alloy. We have computed the temperature and doping dependent electron and hole mobilities and drift velocities. Furthermore, for both sets of transport coefficients we have developed a number of analytical expressions that can be easily incorporated in drift-diffusion type simulation codes.

This work presents a numerical study of the carrier transport properties of In0.18Al0.82N lattice-matched to GaN. Using a full-band Monte-Carlo model, we have evaluated the low- and high-field transport coefficients of this alloy. We have computed the carrier mobilities as a function of temperature for different doping concentrations and areal dislocation densities. Furthermore, we have evaluated the electron and hole drift velocities with and without considering the effect of the alloy scattering. Finally, we have computed the carrier impact ionization coefficients for transport along both the Γ−A and Γ−M crystallographic directions.

In this paper, we describe the state of the art in the numerical simulation of the carrier transport properties of GaN and its ternary alloys. We outline the characteristics of our state of the art full-band Monte Carlo model that includes a fitting parameter free approach to compute the carrier-phonon interaction and a full quantum mechanical model for multiband transport which is critical to understand the high-field transport properties of these materials. Finally, we provide several examples of applications of the model to the calculation of the low-field electron mobility of GaN and In0.18Al0.82N, drift velocity in GaN and the impact ionization coefficients in AlxGa1-xN alloys.

This special issue ofOptical andQuantumElectronics contains a selection of papers that were presented at the 13th International Conference on Numerical Simulation of Optoelectronic Devices (NUSOD) in Vancouver, Canada, August 19–22 2013. NUSOD’13 was chaired by Lukas Chrostowski from the University of British Columbia, Canada and Joachim Piprek, NUSOD Institute, USA. The purpose of the NUSOD Conference is to provide a forum for scientists from research labs around the world to discuss the recent advances in the modelling of optoelectronic devices. This year the main topics included numerical modelling of light emitting diodes, photo-detectors, photonic crystal fibres, propagation of ultra-short optical pulses, photovoltaic and optical integrated devices. The papers collected in this special issue of Optical and Quantum Electronics provide a comprehensive representation of the topics discussed at the conference. The editorswish to thank all contributing authors for careful preparation of themanuscripts and the reviewers for their work and timely response. We now look forward to NUSOD’14 that will take place in Palma de Mallorca, Spain, September 1–4, 2014.

This paper reports on an extensive analysis of the electroluminescence characteristics of InGaN-based LEDs with color-coded structure, i.e., with a triple quantum well structure in which each quantum well has a different indium content. The analysis is based on combined electroluminescence measurements and two-dimensional simulations, carried out at different current and temperature levels. Results indicate that (i) the efficiency of each of the quantum wells strongly depends on device operating conditions (current and temperature); (ii) at low current and temperature levels, only the quantum well closer to the p-side has a significant emission; (iii) emission from the other quantum wells is favored at high current levels. The role of carrier injection, hole mobility, carrier density and non-radiative recombination in determining the relative intensity of the quantum wells is discussed in the text.

We study the optical behavior of an arrangement in which the interface between a linear and non-linear dielectric media is covered by an embedded mono-layer of transition metal dichalcogenides (TMDC). The optical behavior is qualitatively obtained through transmission and reflection coefficients which are a function of the third order non-linear susceptibility of the Kerr-type dielectric and the inter-band optical conductivity of the TMDC mono-layer. The inter-band optical conductivity of the TMDC mono-layer is calculated using the Kubo formalism from the linear response theory. In particular, we theoretically demonstrate that the optical response of this structure can be switched between the total internal reflection and a normal transmission regime by controlling the intensity of the incident radiation. The reflection and transmission functions are shown to be amenable to further control by altering the inter-band optical conductivity of the embedded TMDC mono-layer. The optical conductivity is directly related to its energy dispersion. We specifically choose two TMDC mono-layers, MoS2 and WSe2, which have nearly identical dispersion parameters apart from a much stronger spin-orbit coupling in the latter. The stronger spin-orbit coupling in WSe2 does not significantly alter the inter-band optical conductivity to manifest as an enhanced reflection spectrum. However, we find that application of an external perturbation such as strain could be effectively used to modulate the overall optical response. We conclude by discussing briefly the phenomenon of optical bistability which arises in materials exhibiting optical non-linearity via an intensity-dependent refractive index.

Intrinsic carrier lifetime due to radiative and Auger recombination in HgCdTe and strained InGaAs has been computed in the extended short-wavelength infrared (ESWIR) spectrum from 1.7 μm to 2.7 μm. Using the Green's function theory, both direct and phonon-assisted indirect Auger recombination rates as well as the radiative recombination rates are calculated for different cutoff wavelengths at 300 K with full band structures of the materials. In order to properly model the full band structures of strained InGaAs, an empirical pseudo-potential model for the alloy is fitted using the virtual crystal approximation with spin-orbit coupling included. The results showed that for InxGa1−xAs grown on InP substrate, the compressive strain, which presents in the film when the cutoff wavelength is longer than 1.7 μm, leads to decrease of Auger recombination rate and increase of radiative recombination rate. Since the dominant intrinsic recombination mechanism in this spectral range is radiative recombination, the ove...

Time-resolved electroabsorption measurements on an AlGaN/GaN heterojunction p–i–n diode provide evidence of electron velocity overshoot at fields as low as ∼130 kV/cm for transport in the c-direction of wurtzite GaN. Theoretical Monte Carlo calculations employing a full band structure indicate that at fields below ∼300 kV/cm, this velocity overshoot is associated primarily with band nonparabolicity in the Γ valley related to a negative electron effective mass rather than intervalley transfer. Similar calculations of transport in the basal plane indicate that in this case, both a higher threshold field for velocity overshoot and a lower steady-state velocity at a given field are expected.

This paper describes our recent results on three-dimensional (3D) numerical simulations of quantum efficiency and crosstalk in back-illuminated InAs nBn detector arrays. Our 3D simulations reveal that the p-type barrier layer, in the region between adjacent mesas where the n-type collector layer is removed, has a "built-in" potential well for holes, caused by the transfer of electrons from the absorber layer into the barrier layer. This well forms a channel in which holes are "trapped," and where the spatial separation of excess electron-hole pairs inhibits recombination, allowing holes trapped in the channel to diffuse long distances toward the nearest mesa where they are collected in the collector mesa. This mechanism may explain the anomalously long lateral collection lengths for photocarriers measured in nBn detectors with p-type barrier layers that have been reported by two groups. We used our 3D numerical model to confirm the lateral collection behavior of this hole channel in the barrier layer, and to calculate quantum efficiency and crosstalk in a 3×3 back-illuminated nBn array with 15×15 mm2 pixels, with a variety of mesa sizes and diffusion lengths in the absorber layer, and for two mesa geometries, including one in which both the collector and the barrier layer are removed to form the mesa, thereby eliminating the hole channel.© (2012) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.

Two-dimensional numerical simulation is employed to assess a number of possible design approaches aimed at optimizing the internal quantum efficiency of BeZnO-based light-emitting diodes grown along the c-axis. First, we describe the material parameters and the numerical simulation methods used to study these devices. Second, the effects of thickness, doping and alloy composition of the BeZnO electron blocking layer are analysed in order to maximize the carrier confinement in the active region. The optimum number of quantum wells and barrier doping level are also addressed, as well as the effects of the buffer layer thickness. Finally, the limitations on the device performance imposed by the nonuniform lateral current distribution are discussed.