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We report the first principles study of structural, elastic, electronic,optical and thermoelectric properties of newly synthesized K2Cu2GeS4. Thestructural parameters are found to be in good agreement with experimentalresults. The single crystal elastic constants (Cij) are calculated andK2Cu2GeS4 is found to be mechanical stable. The analysis of polycrystallineelastic 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 theborder line of ductile/brittle behavior. The chemical bonding is primarilyionic, the inter-atomic forces are central in nature and the compound ismechanically anisotropic. The computed electronic band profile showssemiconducting characteristics and the estimated band gap is strongly dependenton the functional used representing the exchange correlations. The nature ofchemical bonding is explained using electronic charge density mapping.Important optical constants such as dielectric constants, refractive index,absorption coefficient, photoconductivity, reflectivity and loss function arecalculated and discussed in detail. Optical conductivity is found to be in goodqualitative agreement with the results of band structure calculations. TheSeebeck coefficients are positive for the entire temperature range used in thisstudy, suggesting the presence of p-type charge carriers. We have obtainedlarge Seebeck coefficent, 681 V/K at 100 K and 286 V/K at 300 K. At roomtemperature, the electrical conductivity and electronic thermal conductivityare 1.8 31018 ms)-1 and 0.5 1014 W/mK.s, respectively. The dimensionless figureof merit of K2Cu2GeS4 is evaluated as ~1.0 at 300 K. This suggests thatK2Cu2GeS4 is a potential candidate for thermoelectric applications.

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