Elastic, electronic, optical and thermoelectric properties of K2Cu2GeS4: a new chalcogenide material

TL;DR

This study comprehensively investigates the structural, elastic, electronic, optical, and thermoelectric properties of the newly synthesized K2Cu2GeS4 using first-principles calculations, revealing its potential for thermoelectric applications.

Contribution

First principles analysis of K2Cu2GeS4's properties, providing new insights into its mechanical stability, electronic structure, optical behavior, and thermoelectric performance.

Findings

K2Cu2GeS4 is mechanically stable and soft in nature.

The material exhibits semiconducting behavior with a variable band gap.

It shows promising thermoelectric figure of merit (~1.0 at 300 K).

Abstract

We report the first principles study of structural, elastic, electronic, optical and thermoelectric properties of newly synthesized K2Cu2GeS4. The structural parameters are found to be in good agreement with experimental results. The single crystal elastic constants (Cij) are calculated and K2Cu2GeS4 is found to be mechanical stable. The analysis of polycrystalline elastic constants reveals that the compound is expected to be soft in nature. The values of Pugh and Poisson ratios suggested that the compound lies in the border line of ductile/brittle behavior. The chemical bonding is primarily ionic, the inter-atomic forces are central in nature and the compound is mechanically anisotropic. The computed electronic band profile shows semiconducting characteristics and the estimated band gap is strongly dependent on the functional used representing the exchange correlations. The nature of chemical bonding is explained using electronic charge density mapping. Important optical constants such as dielectric constants, refractive index, absorption coefficient, photoconductivity, reflectivity and loss function are calculated and discussed in detail. Optical conductivity is found to be in good qualitative agreement with the results of band structure calculations. The Seebeck coefficients are positive for the entire temperature range used in this study, suggesting the presence of p-type charge carriers. We have obtained large Seebeck coefficent, 681 V/K at 100 K and 286 V/K at 300 K. At room temperature, the electrical conductivity and electronic thermal conductivity are 1.8 31018 ms)-1 and 0.5 1014 W/mK.s, respectively. The dimensionless figure of merit of K2Cu2GeS4 is evaluated as ~1.0 at 300 K. This suggests that K2Cu2GeS4 is a potential candidate for thermoelectric applications.