The electronic, optical and transport properties of BaAgMF (M = Se, Te) quaternary chalcogenides: a systematic first-principles study

Abstract

Silver-based quaternary semiconductors exhibit distinctive characteristics such as an adjustable optical response and high stability in their thermoelectric nature. The first principles investigation here explains the complex relationship between the structural, optoelectric, and thermoelectric features of BaAgMF (M = Se, Te) quaternary chalcogenide. The valence band maximum and conduction band minimum were positioned at the Γ-point of BZ, resulting in a direct band gap nature. In these materials, the substitution of Se by S increases the band gap energy. The components of the complex dielectric function, including the other vital optical parameters are investigated to determine their potential usage in optoelectronic applications. Peaks in ε1(ω) decrease and approach the negative energy region for both materials, indicating metallicity. The studied materials are appropriate to be used for thermoelectric applications, as demonstrated by significant and notable thermoelectric properties. The present studies can help to understand the possible applications of these materials in advanced optoelectronic devices and pave the way for a wide range of technologies.