An ab-initio investigation of the electronic structure, chemical bonding and optical properties of Ba2HgS5 semiconductor

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F20%3A43958548" target="_blank" >RIV/49777513:23640/20:43958548 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1080/00268976.2019.1587026" target="_blank" >https://doi.org/10.1080/00268976.2019.1587026</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/00268976.2019.1587026" target="_blank" >10.1080/00268976.2019.1587026</a>

Result language

angličtina

Original language name

An ab-initio investigation of the electronic structure, chemical bonding and optical properties of Ba2HgS5 semiconductor

Original language description

In this manuscript, the electronic structure, bonding nature and optical properties of the ternary Ba2HgS5 compound was investigated using the density functional theory (DFT). The generalised gradient approximation (GGA), Engel and Vosko generalised gradient approximation (EV-GGA) and the modified Becke Johnson (mBJ) schemes were used to model the exchange and correlation potentials. Band structure calculations indicate that this compound has a direct energy band gap value of 2.34 eV, showing a close agreement with the experimental band gap value of 2.40 eV. The energy band gap value calculated using the mBJ formalism is larger than those obtained from the GGA and the EV-GGA approaches. From the analysis of the partial electronic energy density of states, it was observed that the valence band is dominated by the Ba-p, S-s and Hg-d electronic states, while the conduction band is formed by the S-p and Ba-d orbitals. In addition, there exists a strong hybridisation in the valance band and in the conduction band between the S-p and Hg-s, Ba-s and Hg-f, Hg-s, S-p as well as the S-p and Hg-p states, respectively. This strong hybridisation leads to strong covalent bonding between the Hg-S and Ba-S atoms. Moreover, the optical constants were calculated and discussed in details. The energy dependent optical parameters were found to be anisotropic with respect to the polarisation of the incident electromagnetic wave and exhibit features in complete agreement with the electronic band structure calculations. The compound absorbs ultraviolet radiation quite strongly. Ba2HgS5 possesses high refractive index over a wide range of frequency and has potential to be used as anti-reflective coating and also in photonic devices like in light emitting diodes (LEDs).

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

MOLECULAR PHYSICS

ISSN

0026-8976

e-ISSN

—

Volume of the periodical

118

Issue of the periodical within the volume

1

Country of publishing house

GB - UNITED KINGDOM

Number of pages

11

Pages from-to

"NESTRÁNKOVÁNO"

UT code for WoS article

000511173000003

EID of the result in the Scopus database

2-s2.0-85062511012