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 …
atomistic simulations of complex materials from first principles. Very large systems, with an …
Two-dimensional indium selenides compounds: an ab initio study
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 …
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 …
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
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 …
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 …
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 …
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
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 …
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 …
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 …
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
We use dispersion-corrected density functional theory to determine the relative energies of
competing polytypes of bulk layered hexagonal post transition metal chalcogenides to …
competing polytypes of bulk layered hexagonal post transition metal chalcogenides to …