Related papers: Understanding and reducing deleterious defects in …
We investigate the local atomic and electronic structure, thermodynamic stability, and defect chemistry of $A_{6}B_{2}$O$_{17}$ ($A$ = Zr/Hf, $B$ = Nb/Ta) oxides using first-principles density functional theory (DFT) calculations. We…
Ga interstitials in GaAs ($I_{Ga}$) are studied using the local-orbital {ab-initio} code SIESTA in a supercell of {216+1} atoms. Starting from eight different initial configurations, we find five metastable structures: the two tetrahedral…
We apply hybrid density functional theory calculations to identify the formation energies and thermodynamic charge transition levels of native point defects, common impurities, and shallow dopants in BAs. We find that boron-related defects…
Understanding the unique properties of ultra-wide band gap semiconductors requires detailed information about the exact nature of point defects and their role in determining the properties. Here, we report the first direct microscopic…
The development of novel quantum bits is key to extend the scope of solid-state quantum information science and technology. Using first-principles calculations, we propose that large metal ion - vacancy complexes are promising qubit…
First-principles calculations of substitutional defects and vacancies are performed for zigzag-edged hybrid C/BN nanosheets and nanotubes which recently have been proposed to exhibit half-metallic properties. The formation energies show…
Using high quality undoped GaAs/AlGaAs heterostructures with optically patterned insulation between two layers of gates, it is possible to investigate very low density mesoscopic regions where the number of impurities is well quantified.…
Structural, electronic and thermodynamic properties of native defects in GaS and GaSe monolayers are investigated by means of accurate ab-initio calculations. Based on their charge transition levels we assess the influence of the studied…
Gallium arsenide (GaAs) doped with erbium (Er), a material of interest for optoelectronics and quantum information, has been studied for decades. Yet the formation of Er luminescence centers in the semiconductor host and their properties…
Preparation of solid solutions represents an effective means to improve the photocatalytic properties of semiconductor-based materials. Nevertheless, the effects of site-occupancy disorder on the mixing stability and electronic properties…
Interstitial defects are inevitably present in doped semiconductors that enable modern-day electronic, optoelectronic or thermoelectric technologies. Understanding of stability of interstitials and their bonding mechanisms in the silicon…
We investigate the transient nonequilibrium dynamics of a molecular junction biased by a finite voltage and strongly coupled to internal vibrational degrees of freedom. Using two different, numerical exact techniques, diagrammatic Monte…
Laves phases often form as secondary phases in metallic alloys and have a significant effect on their structural properties. Thus, phase stability studies for these chemically and structurally complex phases in addition to mechanical…
The inter-device mismatch and intra-device temporal instability in the nanoscale CMOS circuits is examined from a unified point of view as a static and dynamic parts of the variability con-cerned with stochastic oxide charge trapping and…
Organic semiconductors are indispensable for today's display technologies in form of organic light emitting diodes (OLEDs) and further optoelectronic applications. However, organic materials do not reach the same charge carrier mobility as…
Various thin-film I$_2$-II-IV-VI$_4$ photovoltaic absorbers derived from kesterite Cu$_2$ZnSn(S,Se)$_4$ have been synthesized, characterized, and theoretically investigated in the past few years. The availability of this homogeneous…
Iron diantimonide is a material with the highest known thermoelectric power. By combining scanning transmission electron microscope study with electronic transport neutron, X-ray scattering and first principle calculation we identify atomic…
Multi-crystalline silicon is widely used for producing low-cost and high-efficiency solar cells. During crystal growth and device fabrication, silicon solar cells contain grain boundaries (GBs) which are preferential segregation sites for…
This paper provides an accurate theoretical defect energy database for pure and Bi-containing III-V (III-V:Bi) materials and investigates efficient methods for high-throughput defect calculations based on corrections of results obtained…
The excited holes occupying the valence band tail states in amorphous oxide semiconductors are found to induce formation of meta-stable O$_2^{2-}$ peroxide defects. The valence band tail states are at least partly characterized by the O-O…