First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

S Poncé, W Li, S Reichardt… - Reports on Progress in …, 2020 - iopscience.iop.org
One of the fundamental properties of semiconductors is their ability to support highly tunable
electric currents in the presence of electric fields or carrier concentration gradients. These …

Effects of strain on the band structure of group-III nitrides

Q Yan, P Rinke, A Janotti, M Scheffler… - Physical Review B, 2014 - APS
We present a systematic study of strain effects on the electronic band structure of the group-
III-nitrides (AlN, GaN and InN) in the wurtzite phase. The calculations are based on density …

Deep ultraviolet emission from ultra-thin GaN/AlN heterostructures

D Bayerl, SM Islam, CM Jones, V Protasenko… - Applied Physics …, 2016 - pubs.aip.org
We present the theoretical and experimental results for the electronic and optical properties
of atomically thin (1 and 2 monolayers) GaN quantum wells with AlN barriers. Strong …

Hole mobility of strained GaN from first principles

S Poncé, D Jena, F Giustino - Physical Review B, 2019 - APS
Nitride semiconductors are ubiquitous in optoelectronic devices such as LEDs and Blu-Ray
optical disks. A major limitation for further adoption of GaN in power electronics is its low …

pyGWBSE: a high throughput workflow package for GW-BSE calculations

T Biswas, AK Singh - npj Computational Materials, 2023 - nature.com
We develop an open-source python workflow package, py GWBSE to perform automated
first-principles calculations within the GW-BSE (Bethe-Salpeter) framework. GW-BSE is a …

Significant phonon drag effect in wide band gap GaN and AlN

Y Quan, Y Chen, B Liao - Physical Review B, 2023 - APS
A thorough understanding of electrical and thermal transport properties of group-III nitride
semiconductors is essential for their electronic and thermoelectric applications. Despite …

Boron arsenide heterostructures: lattice-matched heterointerfaces and strain effects on band alignments and mobility

K Bushick, S Chae, Z Deng, JT Heron… - npj Computational …, 2020 - nature.com
BAs is a III–V semiconductor with ultra-high thermal conductivity, but many of its electronic
properties are unknown. This work applies predictive atomistic calculations to investigate the …

[HTML][HTML] Experimental evidence of temperature dependent effective mass in AlGaN/GaN heterostructures observed via THz spectroscopy of 2D plasmons

D Pashnev, VV Korotyeyev, J Jorudas, T Kaplas… - Applied Physics …, 2020 - pubs.aip.org
Temperature-dependent effective mass in AlGaN/GaN heterostructures was experimentally
observed via THz time domain spectroscopy of 2D plasmons in the range of 80–300 K …

[HTML][HTML] Electron accumulation and distribution at interfaces of hexagonal ScxAl1− xN/GaN-and ScxAl1− xN/InN-heterostructures

O Ambacher, A Yassine, M Yassine, S Mihalic… - Journal of Applied …, 2022 - pubs.aip.org
Electron charges and distribution profiles induced by polarization gradients at the interfaces
of pseudomorphic, hexagonal Sc x Al 1− x N/GaN-and Sc x Al 1− x N/InN-heterostructures …

Radiative capture rates at deep defects from electronic structure calculations

CE Dreyer, A Alkauskas, JL Lyons, CG Van de Walle - Physical Review B, 2020 - APS
We present a methodology to calculate radiative carrier capture coefficients at deep defects
in semiconductors and insulators from first principles. Electronic structure and lattice …