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Photovoltaics is amongst the most important technologies for renewable energy sources, and plays a key role in the development of a society with a smaller environmental footprint. Key parameters for solar cells are their energy conversion efficiency, their operating lifetime, and the cost of the energy obtained from a photovoltaic system compared to other sources. The optimization of these aspects involves the exploitation of new materials and development of novel solar cell concepts and designs. Both theoretical modeling and characterization of such devices require a comprehensive view including all scales from the atomic to the macroscopic and industrial scale. The different length scales of the electronic and optical degrees of freedoms specifically lead to an intrinsic need for multiscale simulation, which is accentuated in many advanced photovoltaics concepts including nanostructured regions. Therefore, multiscale modeling has found particular interest in the photovoltaics community, as a tool to advance the field beyond its current limits. In this article, we review the field of multiscale techniques applied to photovoltaics, and we discuss opportunities and remaining challenges. © T. Abu Hamed et al., published by EDP Sciences, 2018., European Cooperation in Science and Technology: MP1406, The authors are grateful for the financial support by the COST Action MP1406 “MultiscaleSolar.”

Germanium is an indirect semiconductor which attracts particular interest as an electronics and photonics material due to low indirect-to-direct band separation. In this work we bend the bands of Ge by means of biaxial tensile strain in order to achieve a direct band gap. Strain is applied by growth of Ge on a lattice mismatched InGaAs buffer layer with variable In content. Band structure is studied by photoluminescence and photoreflectance, giving the indirect and direct bands of the material. Obtained experimental energy band values are compared with a $\mathbf{k}\ifmmode\cdot\else\textperiodcentered\fi{}\mathbf{p}$ simulation. Photoreflectance spectra are also simulated and compared with the experiment. The obtained results indicate direct band structure obtained for a Ge sample with $1.94%$ strain applied, with preferable $\mathrm{\ensuremath{\Gamma}}$ valley to heavy hole transition.

The growth, structural and optical properties, and energy band alignments of tensile-strained germanium (ε-Ge) epilayers heterogeneously integrated on silicon (Si) were demonstrated for the first time. The tunable ε-Ge thin films were achieved using a composite linearly graded InxGa1-xAs/GaAs buffer architecture grown via solid source molecular beam epitaxy. High-resolution X-ray diffraction and micro-Raman spectroscopic analysis confirmed a pseudomorphic ε-Ge epitaxy whereby the degree of strain varied as a function of the In(x)Ga(1-x)As buffer indium alloy composition. Sharp heterointerfaces between each ε-Ge epilayer and the respective In(x)Ga(1-x)As strain template were confirmed by detailed strain analysis using cross-sectional transmission electron microscopy. Low-temperature microphotoluminescence measurements confirmed both direct and indirect bandgap radiative recombination between the Γ and L valleys of Ge to the light-hole valence band, with L-lh bandgaps of 0.68 and 0.65 eV demonstrated for the 0.82 ± 0.06% and 1.11 ± 0.03% strained Ge on Si, respectively. Type-I band alignments and valence band offsets of 0.27 and 0.29 eV for the ε-Ge/In(0.11)Ga(0.89)As (0.82%) and ε-Ge/In(0.17)Ga(0.83)As (1.11%) heterointerfaces, respectively, show promise for ε-Ge carrier confinement in future nanoscale optoelectronic devices. Therefore, the successful heterogeneous integration of tunable tensile-strained Ge on Si paves the way for the design and implementation of novel Ge-based photonic devices on the Si technology platform.

In this work we study Ge structures grown on silicon substrates. We use photoluminescence and photoreflectance to determine both direct and indirect gap of Ge under tensile strain. The strain is induced by growing the Ge on an InGaAs buffer layer with variable In content. The band energy levels are modeled by a 30 band k·p model based on first principles calculations. Characterization techniques show very good agreement with the calculated energy values.

We present a systematic study of the impact of strain on off-state leakage current, using experimental data and ab-initio calculations. We developed new models to account for the impact of strain on band-to-band tunneling and trap-assisted tunneling in silicon. We observe that the strain can dramatically increase the leakage current, depending on the type of tunneling involved. We predict that 1% compressive strain can increase the band-to-band tunneling and Shockley Read Hall leakage currents by over 5 and 3 times, respectively.

In this work we study Ge transistor structures grown on silicon substrate. We use photoluminescence to determine the band gap of Ge under tensile strain. The strain is induced by growing Ge on an InGaAs buffer layer with variable In content. The band energy levels are modeled using a 30 band k·p model based on first principles calculations. Photoluminescence measurements show a reasonable correspondence with calculated values of the band energies.

Tunable tensile-strained germanium (epsilon-Ge) thin films on GaAs and heterogeneously integrated on silicon (Si) have been demonstrated using graded III-V buffer architectures grown by molecular beam epitaxy (MBE). epsilon-Ge epilayers with tunable strain from 0% to 1.95% on GaAs and 0% to 1.11% on Si were realized utilizing MBE. The detailed structural, morphological, band alignment and optical properties of these highly tensile-strained Ge materials were characterized to establish a pathway for wavelength-tunable laser emission from 1.55 μm to 2.1 μm. High-resolution X-ray analysis confirmed pseudomorphic epsilon-Ge epitaxy in which the amount of strain varied linearly as a function of indium alloy composition in the InxGa1-xAs buffer. Cross-sectional transmission electron microscopic analysis demonstrated a sharp heterointerface between the epsilon-Ge and the InxGa1-xAs layer and confirmed the strain state of the epsilon-Ge epilayer. Lowtemperature micro-photoluminescence measurements confirmed both direct and indirect bandgap radiative recombination between the Γ and L valleys of Ge to the light-hole valence band, with L-lh bandgaps of 0.68 eV and 0.65 eV demonstrated for the 0.82% and 1.11% epsilon-Ge on Si, respectively. The highly epsilon-Ge exhibited a direct bandgap, and wavelength-tunable emission was observed for all samples on both GaAs and Si. Successful heterogeneous integration of tunable epsilon-Ge quantum wells on Si paves the way for the implementation of monolithic heterogeneous devices on Si.

We studied the optical properties of a strain-induced direct-band-gap Ge quantum well embedded in InGaAs. We showed that the band offsets depend on the electronegativity of the layer in contact with Ge, leading to different types of optical transitions in the heterostructure. When group-V atoms compose the interfaces, only electrons are confined in Ge, whereas both carriers are confined when the interface consists of group-III atoms. The different carrier confinement results in different emission dynamics behavior. This study provides a solution to obtain efficient light emission from Ge. DOI: 10.1103/PhysRevLett.110.177404

We use first-principles electronic structure methods to show that the piezoresistive strain gauge factor of single-crystalline bulk $n$-type silicon-germanium alloys at carefully controlled composition can reach values of $G=500$, three times larger than that of silicon, the most sensitive such material used in industry today. At cryogenic temperatures of 4 K we find gauge factors of $G=135\phantom{\rule{0.16em}{0ex}}000$, 13 times larger than that observed in Si whiskers. The improved piezoresistance is achieved by tuning the scattering of carriers between different ($\ensuremath{\Delta}$ and $L$) conduction band valleys by controlling the alloy composition and strain configuration.

First-principles electronic structure methods are used to predict the rate of n-type carrier scattering due to phonons in highly-strained Ge. We show that strains achievable in nanoscale structures, where Ge becomes a direct bandgap semiconductor, cause the phonon-limited mobility to be enhanced by hundreds of times that of unstrained Ge, and over a thousand times that of Si. This makes highly tensile strained Ge a most promising material for the construction of channels in CMOS devices, as well as for Si-based photonic applications. Biaxial (001) strain achieves mobility enhancements of 100 to 1000 with strains over 2%. Low temperature mobility can be increased by even larger factors. Second order terms in the deformation potential of the Gamma valley are found to be important in this mobility enhancement. Although they are modified by shifts in the conduction band valleys, which are caused by carrier quantum confinement, these mobility enhancements persist in strained nanostructures down to sizes of 20 nm.

First-principles electronic structure methods are used to predict the rate of n-type carrier scattering due to phonons in highly-strained Ge. We show that strains achievable in nanoscale structures, where Ge becomes a direct band-gap semiconductor, cause the phonon-limited mobility to be enhanced by hundreds of times that of unstrained Ge, and over a thousand times that of Si.