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In the present work, the structural and hitherto unexplored thermal andmechanical properties of NaInS2-xSex (x = 0, 0.5, 1.0, 1.5 and 2.0) compoundshave been studied using the density functional theory. Besides, the elasticanisotropy indices and hardnesses of NaInS2-xSex have been investigated as Secontent is varied. The mechanical stability of all the compounds under studyhas been confirmed. The ratio of shear to bulk modulus (G/B) is low suggestingthat the NaInS2-xSex (x = 0.5 and 1.5) compounds exhibit damage tolerant(ductility) properties while rest of the compositions are brittle in nature.The predicted hardness (H) values are also influenced with the Se content inthe following order: H (NaInSSe) > H (NaInS2) > H (NaInSe2) > H (NaInS1.5Se0.5)> H (NaInS0.5Se1.5). All the anisotropic indices under study indicate thatNaInS2-xSex compounds are anisotropic in nature. The Mulliken bond populationanalysis suggests that the degree of covalency of In-S/Se bonds decreases whenS is substituted by Se. The origin of low Debye temperature ({\Theta}D) and lowminimum thermal conductivity (Kmin) have been successfully explained byconsidering the mean atomic weight (M/n) and average bond strength of thecompounds. Temperature dependence of heat capacities (Cv, Cp) and linearthermal expansion coefficient ({\alpha} ) are also estimated using thequasi-harmonic Debye model and discussed. The low values of Kmin, {\Theta}D and{\alpha} and damage tolerant behavior clearly indicate that the NaInS2-xSex (x= 0.5 and 1.5) compounds can be used as promising thermal barrier coatingmaterials for high temperature applications.

Influence of Se doping in recently synthesized NaInS2-xSex solid  solutions for potential thermo-mechanical applications studied via  first-principles method