Investigating novel Mo 2 X 3 S (X = Se, Te) materials: probing the influence of chalcogen substitution on electronic, optical, and thermoelectric properties

• Published in: Physica scripta Vol. 99; no. 10; p. 105949
• Main Authors: Mohamed, Abdelhay Salah, Gul, Banat, Salman Khan, Muhammad, Ahmad, Hijaz, Awang, Mohd Khalid, Abbas, Faheem
• Format: Journal Article
• Language: English
• Published: 01.10.2024
• ISSN: 0031-8949; 1402-4896
• DOI: 10.1088/1402-4896/ad7420

Abstract The excellent thermal performance and adjustable optoelectronic characteristics distinguish the ternary semiconductors. Using the state-of-the-art density functional theory, the optoelectronic, and thermoelectric characteristics of new Mo 2 X 3 S (X = Se, Te) ternary chalcogenides are studied. The predicted band gap values with TB-mBJ for Mo 2 Se 3 S and Mo 2 Te 3 S materials were 1.41 eV and 2.10 eV, respectively. For their possible employment in optoelectronic applications, the components of the complex dielectric function and the vital optical characteristics were calculated and studied. For an increase in the band gap and with the replacement of Se to Te, the peaks in ε 1 ( ω ) shifted to higher energies. Mo 2 Se 3 S and Mo 2 Te 3 S both show stronger absorption in the UV and visible ranges. Based on the observed peaks in the reflection spectrum, they may used as ultraviolet-reflecting materials with good efficacy. Both Mo 2 Se 3 S and Mo 2 Te 3 S have positive Seebeck coefficient values, they exhibit p-type conduction. The Mo 2 Te 3 S material displays a maximum Seebeck coefficient at about 500 K compared to Mo 2 Se 3 S, which leads to a maximum ZT.