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 …

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 …

Dependence of the electronic structure of the EuS/InAs interface on the bonding configuration

M Yu, S Moayedpour, S Yang, D Dardzinski, C Wu… - Physical Review …, 2021 - APS
Recently, the EuS/InAs interface has attracted attention for the possibility of inducing
magnetic exchange correlations in a strong spin-orbit semiconductor, which could be useful …

First-Principles Assessment of CdTe as a Tunnel Barrier at the α-Sn/InSb Interface

MJA Jardine, D Dardzinski, M Yu… - … Applied Materials & …, 2023 - ACS Publications
Majorana zero modes, with prospective applications in topological quantum computing, are
expected to arise in superconductor/semiconductor interfaces, such as β-Sn and InSb …

Topological states in superlattices of HgTe class of materials for engineering three-dimensional flat bands

R Islam, B Ghosh, G Cuono, A Lau, W Brzezicki… - Physical Review …, 2022 - APS
In search of materials with three-dimensional flat band dispersions, using ab initio
computations we investigate how topological phases evolve as a function of hydrostatic …

Predicting structure-dependent Hubbard U parameters via machine learning

G Cai, Z Cao, F Xie, H Jia, W Liu, Y Wang, F Liu… - Materials …, 2024 - iopscience.iop.org
DFT+ U is a widely used treatment in the density functional theory (DFT) to deal with
correlated materials that contain open-shell elements, whereby the quantitative and …

Advancements and Challenges in the Integration of Indium Arsenide and Van der Waals Heterostructures

T Cheng, Y Meng, M Luo, J Xian, W Luo, W Wang… - Small, 2024 - Wiley Online Library
The strategic integration of low‐dimensional InAs‐based materials and emerging van der
Waals systems is advancing in various scientific fields, including electronics, optics, and …

[HTML][HTML] Structure prediction of epitaxial inorganic interfaces by lattice and surface matching with Ogre

S Moayedpour, D Dardzinski, S Yang… - The Journal of …, 2021 - pubs.aip.org
We present a new version of the Ogre open source Python package with the capability to
perform structure prediction of epitaxial inorganic interfaces by lattice and surface matching …

Origin of surface and subband states at the InAs (111) A surface

R Batabyal, S Zelzer, AP Romagosa, D Dardzinski… - Physical Review …, 2023 - APS
The atomic structure of surfaces and interfaces plays a vital role in the electronic quality and
properties of quantum devices. The interplay between the surface and confined bulk …

Theory and optimisation of radiative recombination in broken-gap InAs/GaSb superlattices

C Murphy, EP O'Reilly… - Journal of Physics D …, 2023 - iopscience.iop.org
Theory and optimisation of radiative recombination in broken-gap InAs/GaSb superlattices -
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