Investigation into the physical characteristics of the compounds XBiSe2 (X = Li, Na or K).

Abstract

As new materials, the ternary chalcogenides have recently brought scientists' attention. These materials are a novel class of semiconducting chemical compounds. They allow the increase of the photo-conversion efficiency, the performance, and the cheap energy cost. Such materials also provide a wide range of physical and chemical applications. The used investigation employs Density Functional Theory (DFT) implemented in the Wien2k package to systematically characterize the physical properties of ternary chalcogenide compounds XBiSe2 (X = Li, Na and K). Such method emphasizes their applicability to energy conversion technologies. Scrutinizing their electronic, optical, and thermoelectric properties elucidates the effect of alkali metal substitution on performance metrics. The results not only advance knowledge of these materials' physicochemical behaviors but also reveal their potential for tailored functionalization in next-generation energy and optoelectronic systems, marking a significant stride in material science and application-oriented research.