Unveiling the structural, optical coating and thermoelectric characteristics of kesterite-quaternary chalcogenides Ag2InGaX4 (X = S, Se, Te) via DFT study

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F25%3A43975982" target="_blank" >RIV/49777513:23640/25:43975982 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1016/j.jpcs.2025.112970" target="_blank" >https://doi.org/10.1016/j.jpcs.2025.112970</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jpcs.2025.112970" target="_blank" >10.1016/j.jpcs.2025.112970</a>

Result language

angličtina

Original language name

Unveiling the structural, optical coating and thermoelectric characteristics of kesterite-quaternary chalcogenides Ag2InGaX4 (X = S, Se, Te) via DFT study

Original language description

This study explores the distinctive features of novel kesterite-type chalcogenide semiconductor materials through a new scheme designated as I2-III-III-VI4, focusing on Ag2InGaX4 (X = S, Se, Te). The investigation employs density functional theory (DFT) using the advanced all-electron full potential linear augmented plane wave(FPLAPW) method. The exchange-correlation potential is assessed through the Perdew-Burke-Ernzerhof (PBE) parameterization, complemented by the Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange potential estimation.Furthermore, thermodynamic parameters are analyzed in relation to temperature and pressure for the selected materials, utilizing the quasi-harmonic model. The electronic structure analysis reveals that Ag2InGaX4 (X = S, Se, Te) materials display semiconducting behavior, with direct band gaps measured at 1.9 eV, 1.1 eV, and 0.86 eV, respectively.Moreover, the predicted refractive index, absorption coefficient, dielectric function, absorbance, transmittance and reflectance revealed that Ag2InGaX4 (X = S, Se, Te) are promising materials for photovoltaic and optoelectronic devices. Furthermore, the analysis of thermoelectric properties considering the Seebeck coefficient, thermal conductivity, electronic conductivity, and highly valued figures of merit showed that the studied kesterite-type compounds have strong potential for applications in the fields of thermoelectric power energy.Finally, all these results are considered favorable and appropriate as per the characteristics mentioned earlier, and their potential advantages and applications in advanced hybrid photovoltaic and thermoelectric systems have been highlighted. It has been declared that this study&apos;s attained results were considered a prediction in this kesterite family.

Czech name

—

Czech description

—

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

<a href="/en/project/EH22_008%2F0004572" target="_blank" >EH22_008/0004572: Quantum materials for applications in sustainable technologies</a><br>

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

2025

Confidentiality

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

Name of the periodical

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

ISSN

0022-3697

e-ISSN

1879-2553

Volume of the periodical

207

Issue of the periodical within the volume

DEC 2025

Country of publishing house

GB - UNITED KINGDOM

Number of pages

14

Pages from-to

nestránkováno

UT code for WoS article

001521408300003

EID of the result in the Scopus database

2-s2.0-105008799815