Computing the properties of materials from first principles with SIESTA

N Kaltsoyannis, JE McGrady, D Sánchez-Portal… - … and applications of …, 2004 - Springer
SIESTA was developed as an approach to compute the electronic properties and perform
atomistic simulations of complex materials from first principles. Very large systems, with an …

Two-dimensional indium selenides compounds: an ab initio study

L Debbichi, O Eriksson, S Lebègue - The journal of physical …, 2015 - ACS Publications
We use first-principle calculations to investigate the electronic structure of InSe and In2Se3.
The interlayer binding energy is found to be in the same range as for other 2D systems, and …

Layered indium selenide under high pressure: a review

A Segura - Crystals, 2018 - mdpi.com
This paper intends a short review of the research work done on the structural and electronic
properties of layered Indium Selenide (InSe) and related III–VI semiconductors under high …

Pressure-induced anisotropic to isotropic thermal transport and promising thermoelectric performance in layered InSe

K Yuan, X Zhang, Z Chang, Z Yang… - ACS Applied Energy …, 2022 - ACS Publications
Decoupling electron and phonon transport is beneficial to improve the thermoelectric figure
of merit ZT. As a result of the structural anisotropy and compressibility, layered materials …

Comparative study of structural and electronic properties of GaSe and InSe polytypes

J Srour, M Badawi, F El Haj Hassan… - The Journal of chemical …, 2018 - pubs.aip.org
Equilibrium crystal structures, electron band dispersions, and bandgap values of layered
GaSe and InSe semiconductors, each being represented by four polytypes, are studied via …

Band structure, band offsets, substitutional doping, and Schottky barriers of bulk and monolayer InSe

Y Guo, J Robertson - Physical Review Materials, 2017 - APS
We present a detailed study of the electronic structure of the layered semiconductor InSe.
We calculate the band structure of the monolayer and bulk material using density functional …

Crystal symmetry and pressure effects on the valence band structure of -InSe and -GaSe: Transport measurements and electronic structure calculations

D Errandonea, A Segura, FJ Manjón, A Chevy… - Physical Review B …, 2005 - APS
This paper reports on Hall effect and resistivity measurements under high pressure up to 3–
4 GPa in p-type γ-indium selenide (InSe)(doped with As, Cd, or Zn) and ε-gallium selenide …

Effects of inhomogeneous shell thickness in the charge transfer dynamics of ZnTe/CdSe nanocrystals

ZJ Jiang, DF Kelley - The Journal of Physical Chemistry C, 2012 - ACS Publications
ZnTe/CdSe core/shell nanocrystals with varying ZnTe core sizes and CdSe shell thickness
have been synthesized. The absorption onset and photoluminescence (PL) wavelengths …

Oxygen-induced degradation of the electronic properties of thin-layer InSe

X Wei, C Dong, A Xu, X Li… - Physical Chemistry …, 2018 - pubs.rsc.org
Thin-layer indium selenide (InSe) compounds, as two-dimensional (2D) semiconductors,
have been widely and intensively studied due to their high electron mobility and …

Structures of bulk hexagonal post transition metal chalcogenides from dispersion-corrected density functional theory

SJ Magorrian, V Zólyomi, ND Drummond - Physical Review B, 2021 - APS
We use dispersion-corrected density functional theory to determine the relative energies of
competing polytypes of bulk layered hexagonal post transition metal chalcogenides to …