h-CaS and h-CaSe nanosheets in CaX (X = O, S, Se and Te) series: promising thermoelectric materials under DFT investigation
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The present work reports systematic study of a series of calcium chalcogenides CaX (X = O, S, Se and Te) in the architecture of rock-salt and hexagonal monolayer phases. Using first principle investigation within density functional theory (DFT) framework, we have computed the equilibrium structure and phonon dispersion curves for the dynamic stability, which follows the calculation of electronic properties like electronic band structure and projected density of state for the considered chalcogenide series. Furthermore, the thermoelectric properties such as thermal and electrical conductivities, Seebeck coefficient (S) and figure of merit (ZT) of the considered compounds are computed using the semi-classical Boltzmann transport equations (BTE). The present work reports the monolayer calcium chalcogenides as potential candidate for thermoelectric applications.
KeywordsCalcium chalcogenides Density functional theory Band structure Density of states Thermoelectrics
DRR is thankful to the SERB, New Delhi, Govt. of India for financial support (Grant no. EMR/2016/005830). KR is thankful to the SVNIT, Surat for his institute research fellowship (FIR-D17PH002). DRR and KR are also thankful for the High-Performance Computing facility at CDAC, Pune and IUAC, New Delhi.
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Conflict of interest
The authors declare that they have no conflict of interest.
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