Best practices for first-principles simulations of epitaxial inorganic interfaces

D Dardzinski, M Yu, S Moayedpour… - Journal of Physics …, 2022 - iopscience.iop.org
At an interface between two materials physical properties and functionalities may be
achieved, which would not exist in either material alone. Epitaxial inorganic interfaces are at …

Full potential study of the structural, electronic and optical properties of (InAs) m/(GaSb) n superlattices

M Caid, D Rached, O Cheref, H Righi, H Rached… - Computational …, 2019 - Elsevier
In this paper, we conducted a theoretical investigation on the structural, electronic and
optical properties of (InAs) m/(GaSb) n superlattices (mn: 1-1, 2-2, 1–3 and 3–1), using the …

Machine learned environment-dependent corrections for a empirical tight-binding basis

D Soccodato, G Penazzi, A Pecchia… - Machine Learning …, 2024 - iopscience.iop.org
Empirical tight-binding (ETB) methods have become a common choice to simulate electronic
and transport properties for systems composed of thousands of atoms. However, their …

Simulation of the band structure of InAs/GaSb type II superlattices utilizing multiple energy band theories

S Fang, R Hao, L Zhang, J Guo, W Liu - Frontiers in Physics, 2022 - frontiersin.org
Antimonide type II superlattices is expected to overtake HgCdTe as the preferred materials
for infrared detection due to their excellent photoelectric properties and flexible and …

Nearest-neighbor sp3s* tight-binding parameters based on the hybrid quasi-particle self-consistent GW method verified by modeling of type-II superlattices

A Sawamura, J Otsuka, T Kato, T Kotani - Journal of Applied Physics, 2017 - pubs.aip.org
We report the determination of parameters for the nearest-neighbor sp 3 s* tight-binding (TB)
model for GaP, GaAs, GaSb, InP, InAs, and InSb at 0, 77, and 300 K based on the hybrid …

Simulation of dark current characteristics of type-II InAs/GaSb superlattice mid-wavelength infrared p–i–n photodetector

Y Le Thi, Y Kamakura, N Mori - Japanese Journal of Applied …, 2019 - iopscience.iop.org
For photosensitive devices such as infrared (IR) photodetectors, dark current is an important
mechanism limiting the performance because it causes a decrease in the signal-to-noise …

Nearest-neighbor sp3d5s* tight-binding parameters based on the hybrid quasi-particle self-consistent GW method verified by modeling of type-II superlattices

A Sawamura, J Otsuka, T Kato, T Kotani… - Optical Materials …, 2018 - opg.optica.org
We report determination of parameters in the nearest-neighbor sp 3 d 5 s* tight-binding (TB)
model for nine binary compound semiconductors which consist of Al, Ga, or In and of P, As …

Many-body perturbation theory study of type-II InAs/GaSb superlattices within the GW approximation

Z Taghipour, E Shojaee, S Krishna - Journal of Physics …, 2018 - iopscience.iop.org
Recent studies suggest that the many-body perturbation theory in the partially self-consistent
GW (GW 0) approximation significantly improves the prediction of band gaps in various …

Optical properties of (GaAs/InAs)–GaAsySb1−y digital alloy superlattices in the short-wavelength infrared region calculated by an sp3d5s* tight-binding …

T Kato, S Souma - Applied Physics A, 2023 - Springer
Abstract Ga x In1− x As–GaAs y Sb1− y type-II superlattices (T2SLs) have recently received
broad attention as an InP-based optical absorption layer in short-wavelength infrared …