Density functional theory based study of the physical properties of cesium based cubic halide perovskites CsHgX3 (XF and Cl)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F22%3A00355032" target="_blank" >RIV/68407700:21220/22:00355032 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1002/er.7321" target="_blank" >https://doi.org/10.1002/er.7321</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/er.7321" target="_blank" >10.1002/er.7321</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Density functional theory based study of the physical properties of cesium based cubic halide perovskites CsHgX3 (XF and Cl)

Popis výsledku v původním jazyce

Structural, elastic, electronic, and optical properties of Cs-based halide perovskite compounds CsHgX3 (XF and Cl) are computed in the framework of density functional theory (DFT). The obtained optimized lattice parameters are found to agree with available experimental and other theoretical data. Elastic parameters, such as anisotropic factor, bulk modulus, elastic constants, Pugh's ratio, and Poisson's ratio, are predicted. It is observed from the elastic properties measurements that these compounds are ductile, anisotropic, and mechanically stable. Band structures and density of states (DOS) are performed for the computation of electronic properties and it is found that the calculated bandgap of CsHgF3 is of an indirect and semiconductive nature, while CsHgCl3 reveals metallic nature. For more clarification of electronic properties, the DOS presents the different contributions of valence states to valence and conduction bands. Optical properties, such as real and imaginary parts of dielectric functions, reflectivity, extinction coefficients, absorption coefficients, optical conductivity, and refractive indices, are also calculated in the energy range 0 to 30 eV. From the optical properties, it is found that these materials possess high absorption and refractive index, due to which it can be deemed as a suitable candidate for optical lenses and optical coating materials.

Název v anglickém jazyce

Density functional theory based study of the physical properties of cesium based cubic halide perovskites CsHgX3 (XF and Cl)

Popis výsledku anglicky

Structural, elastic, electronic, and optical properties of Cs-based halide perovskite compounds CsHgX3 (XF and Cl) are computed in the framework of density functional theory (DFT). The obtained optimized lattice parameters are found to agree with available experimental and other theoretical data. Elastic parameters, such as anisotropic factor, bulk modulus, elastic constants, Pugh's ratio, and Poisson's ratio, are predicted. It is observed from the elastic properties measurements that these compounds are ductile, anisotropic, and mechanically stable. Band structures and density of states (DOS) are performed for the computation of electronic properties and it is found that the calculated bandgap of CsHgF3 is of an indirect and semiconductive nature, while CsHgCl3 reveals metallic nature. For more clarification of electronic properties, the DOS presents the different contributions of valence states to valence and conduction bands. Optical properties, such as real and imaginary parts of dielectric functions, reflectivity, extinction coefficients, absorption coefficients, optical conductivity, and refractive indices, are also calculated in the energy range 0 to 30 eV. From the optical properties, it is found that these materials possess high absorption and refractive index, due to which it can be deemed as a suitable candidate for optical lenses and optical coating materials.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10306 - Optics (including laser optics and quantum optics)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

International Journal of Energy Research

ISSN

0363-907X

e-ISSN

1099-114X

Svazek periodika

46

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

2467-2476

Kód UT WoS článku

000700065500001

EID výsledku v databázi Scopus

2-s2.0-85115670314