Strain-induced electronic, optical and thermoelectric properties of SiC-CrX₂(X = S, Se) heterostructures

Combining DFT-based calculations with Boltzman transport formalism, thermoelectric transport properties of semiconducting two-dimensional SiC-CrS₂ and SiC-CrSe₂ van der Waal heterostructures are investigated in unstrained and strained conditions. We computed electronic, optical and thermoelectric properties of these heterostructures. We find that these heterostructures are direct band semiconductors having type-II band alignment in unstrained conditions. The transition from the direct to the indirect band is observed in SiC-CrSe₂ with compressional strain. Switching from type-II to type-I band alignment is also observed under strained conditions in SiC-CrS₂. For thermoelectric properties, we have calculated the Seebeck coefficient, electrical conductivity per relaxation time and power factor at 300 K. Analysis of the power factor revealed a preference for n-type doping under zero strain conditions, whereas changes in PF values induced by strain underscored the potential for tuning the thermoelectric performance of these heterostructures.