Accelerating the development of new solar absorbers by photoemission characterization coupled with density functional theory

The expectation to progress towards Terawatts production by solar technologies requires continuous development of new materials to improve efficiency and lower the cost of devices beyond what is currently available at industrial level. At the same time, the turnaround time to make the investment worthwhile is progressively shrinking. Whereas traditional absorbers have developed in a timeframe spanning decades, there is an expectation that emerging materials will be converted into industrially relevant reality in a much shorter timeframe. Thus, it becomes necessary to develop new approaches and techniques that could accelerate decision-making steps on whether further research on a material is worth pursuing or not. In this review, we will provide an overview of the photoemission characterization methods and theoretical approaches that have been developed in the past decades to accelerate the transfer of emerging solar absorbers into efficient devices

Hole density and acceptor-type defects in MBE-grown GaSb1-x Bi x

We study acceptor-type defects in GaSb1−xBix grown by molecular beam epitaxy. The hole density of the GaSb1−xBix layers, from capacitance-voltage measurements of Schottky diodes, is higher than that of the binary alloys and increases linearly up to 1019 − cm 3 with the Bi content. Positron annihilation spectroscopy and ab initio calculations show that both Ga vacancies and Ga antisites contribute to the hole density and that the proportion of the two acceptor-type defects vary in the layers. The modification of the band gap due to Bi incorporation as well as the growth parameters are suggested to affect the concentrations of acceptor-type defects

Intrinsic point defects and the n- and p-type dopability of the narrow gap semiconductors GaSb and InSb

The presence of defects in the narrow-gap semiconductors GaSb and InSb affects their dopability and hence applicability for a range of optoelectronic applications. Here, we report hybrid density functional theory based calculations of the properties of intrinsic point defects in the two systems, including spin orbit coupling effects, which influence strongly their band structures. With the hybrid DFT approach we adopt, we obtain excellent agreement between our calculated band dispersions, structural, elastic and vibrational properties and available measurements. We compute point defect formation energies in both systems, finding that antisite disorder tends to dominate, apart from in GaSb under certain conditions, where cation vacancies can form in significant concentrations. Calculated self-consistent Fermi energies and equilibrium carrier and defect concentrations confirm the intrinsic $n$- and $p$-type behaviour of both materials under anion-rich and anion-poor conditions. Moreover, by computing the compensating defect concentrations due to the presence of ionised donors and acceptors, we explain the observed dopability of GaSb and InSb

Ge interface engineering using ultra-thin La2O3 and Y2O3 films: A study into the effect of deposition temperature

A study into the optimal deposition temperature for ultra-thin La2O3/Ge and Y2O3/Ge gate stacks has been conducted in this paper with the aim to tailor the interfacial layer for effective passivation of the Ge interface. A detailed comparison between the two lanthanide oxides (La2O3 and Y2O3) in terms of band line-up, interfacial features, and reactivity to Ge using medium energy ion scattering, vacuum ultra-violet variable angle spectroscopic ellipsometry (VUV-VASE), X-ray photoelectron spectroscopy, and X-ray diffraction is shown. La2O3 has been found to be more reactive to Ge than Y2O3, forming LaGeOx and a Ge sub-oxide at the interface for all deposition temperature studied, in the range from 44 °C to 400 °C. In contrast, Y2O3/Ge deposited at 400 °C allows for an ultra-thin GeO2 layer at the interface, which can be eliminated during annealing at temperatures higher than 525 °C leaving a pristine YGeOx/Ge interface. The Y2O3/Ge gate stack deposited at lower temperature shows a sub-band gap absorption feature fitted to an Urbach tail of energy 1.1 eV. The latter correlates to a sub-stoichiometric germanium oxide layer at the interface. The optical band gap for the Y2O3/Ge stacks has been estimated to be 5.7 ± 0.1 eV from Tauc-Lorentz modelling of VUV-VASE experimental data. For the optimal deposition temperature (400 °C), the Y2O3/Ge stack exhibits a higher conduction band offset (>2.3 eV) than the La2O3/Ge (∼2 eV), has a larger band gap (by about 0.3 eV), a germanium sub-oxide free interface, and leakage current (∼10−7 A/cm2 at 1 V) five orders of magnitude lower than the respective La2O3/Ge stack. Our study strongly points to the superiority of the Y2O3/Ge system for germanium interface engineering to achieve high performance Ge Complementary Metal Oxide Semiconductor technology

Indium-incorporation enhancement of photoluminescence properties of Ga(In) SbBi alloys

Ga(In)SbBi alloys grown by molecular-beam epitaxy on GaSb substrates with up to 5.5% In and 1.8% Bi were studied by temperature- and power-dependent photoluminescence (PL) and compared to previous photoreflectance (PR) results. High energy (HE) and low energy (LE) PL peaks were observed and attributed respectively to Ga(In)SbBi bandgap-related emission and native acceptor-related emission. For GaSbBi below 100 K, the HE peak is at slightly lower energy than the bandgap determined from PR, indicating carrier localization. This phenomenon is significantly weaker in PL of GaInSbBi alloys, suggesting that the presence of indium improves the optical quality over that of GaSbBi

Transition from electron accumulation to depletion at β-Ga2O3 surfaces: The role of hydrogen and the charge neutrality level

The surface electronic properties of bulk-grown β-Ga2O3 (2⎯⎯01) single crystals are investigated. The band gap is found using optical transmission to be 4.68 eV. High-resolution x-ray photoemission coupled with hybrid density functional theory calculation of the valence band density of states provides insights into the surface band bending. Importantly, the standard linear extrapolation method for determining the surface valence band maximum (VBM) binding energy is found to underestimate the separation from the Fermi level by ∼0.5 eV. According to our interpretation, most reports of surface electron depletion and upward band bending based on photoemission spectroscopy actually provide evidence of surface electron accumulation. For uncleaned surfaces, the surface VBM to Fermi level separation is found to be 4.95 ± 0.10 eV, corresponding to downward band bending of ∼0.24 eV and an electron accumulation layer with a sheet density of ∼5 × 1012 cm−2. Uncleaned surfaces possess hydrogen termination which acts as surface donors, creating electron accumulation and downward band bending at the surface. In situ cleaning by thermal annealing removes H from the surface, resulting in a ∼0.5 eV shift of the surface VBM and formation of a surface electron depletion layer with upward band bending of ∼0.26 eV due to native acceptor surface states. These results are discussed in the context of the charge neutrality level, calculated bulk interstitial hydrogen transition levels, and related previous experimental findings