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First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
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 …
electric currents in the presence of electric fields or carrier concentration gradients. These …
Effects of strain on the band structure of group-III nitrides
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 …
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 …
of atomically thin (1 and 2 monolayers) GaN quantum wells with AlN barriers. Strong …
Hole mobility of strained GaN from first principles
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 …
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
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 …
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
A thorough understanding of electrical and thermal transport properties of group-III nitride
semiconductors is essential for their electronic and thermoelectric applications. Despite …
semiconductors is essential for their electronic and thermoelectric applications. Despite …
Boron arsenide heterostructures: lattice-matched heterointerfaces and strain effects on band alignments and mobility
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 …
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
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 …
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
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 …
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
We present a methodology to calculate radiative carrier capture coefficients at deep defects
in semiconductors and insulators from first principles. Electronic structure and lattice …
in semiconductors and insulators from first principles. Electronic structure and lattice …