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Various forms of carbon based complexes in GaN are studied with first-principles calculations employing Heyd-Scuseria-Ernzerhof hybrid functionals within the framework of the density functional theory. We consider carbon complexes made of the combinations of single impurities, i.e., CN - CGa; CI - CN, and CI - CGa, where CN; CGa, and CI denote C substituting nitrogen, C substituting gallium, and interstitial C, respectively, and of neighboring gallium/nitrogen vacancies (VGa/VN), i.e., CN - VGa and CGa - VN. 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 were unknown before. [ABSTRACT FROM AUTHOR]

This work presents an in-depth investigation of the properties of complexes composed of hydrogen, silicon, or oxygen with carbon, which are the major unintentional impurities in undoped GaN. This manuscript is a complement to our previous work on carbon-carbon and carbon-vacancy complexes. We have employed a first-principles method using Heyd-Scuseria-Ernzerhof hybrid functionals within the framework of generalized Kohn-Sham density functional theory. Two H-C, four Si-C, and five O-C complexes in different charge states have been considered. After full geometry relaxations, formation energies, binding energies, and both thermal and optical transition levels were obtained. The calculated energy levels have been systematically compared with the experimentally observed carbon related trap levels. Furthermore, we computed vibrational frequencies for selected defect complexes and defect concentrations were estimated in the low, mid, and high carbon doping scenarios considering two different cases where electrically active defects: (a) only carbon and vacancies and (b) not only carbon and vacancies but also hydrogen, silicon, and oxygen. We confirmed that CN is a dominant acceptor in GaN. In addition to it, a substantial amount of SiGa-CN complex exists in a neutral form. This complex is a likely candidate for the unknown form of carbon observed in undoped n-type GaN. [ABSTRACT FROM AUTHOR]

A new study investigates the transport dynamics of electrons in III-nitride ternary compounds.

The band structures of InGaN, AIGaN and InAIN were studied.

The atomic potentials of the wurtzite phase of GaN, InN and AIN, were studied.

The high field, hole transport properties of the 4H phase of silicon carbide were studied theoretically.

A theoretical study provides calculations which represent the first attempt at understanding the high field transport properties of holes and the magnitude of the hole impact ionization coefficient in the 3C phase of SiC. The steady state hole drift velocity as a function of the applied field strength has been computer for different impurity concentrations and in different directions. Experimental methodology and results are discussed.

A study was conducted to analyze electronic transport in wurtzite phase inN using an ensemble Monte Carlo technique. Polar-optical, acoustic phonon, ionized impurity and piezoelectric scattering were considered for electron energies below 0.9 eV. Results indicated that impact ionization occurs at high applied electric field strengths. Findings also showed that the electron initiated impact ionization coefficient was anisotropic.

We study the optical behavior of an arrangement in which the interface between a linear and nonlinear 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 nonlinearity via an intensity-dependent refractive index. [ABSTRACT FROM AUTHOR]

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 300K 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 overall intrinsic carrier lifetime in the strained InGaAs alloys is shorter than that in the relaxed material. When compared to the relaxed HgCdTe, both relaxed and compressively strained InGaAs alloys show shorter intrinsic carrier lifetime at the same cutoff wavelength in room temperature which confirms the potential advantage of HgCdTe as wide-band infrared detector material. While HgCdTe offers superior performance, ultimately the material of choice for ESWIR application will also depend on material quality and cost. [ABSTRACT FROM AUTHOR]

Monte Carlo simulation to calculate hole initiated interband impact ionization in bulk zincblende and wurtzite phase GaN indicated higher average hole energies and ionization coefficients for the zincblende phase than the wurtzite phase. The difference is due to higher valence band effective masses and higher effective state density for the wurtzite polytype. The hole ionization coefficient displayed similarities with the electron ionization coefficient in zincblende GaN.

Direct and phonon-assisted (PA) indirect Auger and radiative recombination lifetime in HgCdTe, InAsSb, and InGaAs is calculated and compared under different lattice temperatures and doping concentrations. Using the Green's function theory, the electron self energy computed from the electron-phonon interaction is incorporated into the quantum-mechanical expressions of Auger and radiative recombination, which renders the corresponding minority carrier lifetime in the materials due to both direct and PA indirect processes. Specifically, the results of two pairs of materials, namely, InAs0.91Sb0.09, Hg0.67Cd0.33Te and In0.53Ga0.47As, Hg0.38Cd0.62Te with cutoff wavelengths of 4 µm and 1.7 µm at 200 K and 300 K, respectively, are presented. It is shown that for InAs0.91Sb0.09 and Hg0.67Cd0.33Te, when the lattice temperature falls below 250 K the radiative process becomes the limiting factor of carrier lifetime in both materials at an n-type doping of 1015cm-3, while at a constant temperature of 200 K, a high n-type doping (ND > 5 x 1015cm-3 for InAs0.91Sb0.09 and 3 x 1015cm-3 for Hg0.67Cd0.33Te) makes the Auger process dominate. For the Auger lifetime in In0.53Ga0.47As and Hg0.38Cd0.62Te, the calculation suggested that under all the temperatures and n-doping concentrations investigated in this paper, radiative process is always the limiting factor of the materials' minority carrier lifetime. The calculation of the PA indirect Auger process in the four materials further demonstrated its indispensable contribution to the materials' total Auger rate especially at low temperature, which is necessary to reproduce some experimental data. By fitting the Beattie-Landsberg-Blakemore (BLB) formula to the numerical Auger results, the corresponding overlap integral factors |F1F2| in BLB theory are evaluated and presented to facilitate fast and accurate Auger calculations in the IR detector simulations. [ABSTRACT FROM AUTHOR]