Second- and third-order elastic constants of kesterite CZTS and its electronic and optical properties under various strain rates

摘要

In this paper, the continuum approach is used to calculate the second-order elastic constants and the third-order elastic constants of the kesterite CZTS semiconductor. In this approach, by applying the various deformation types to matter and using density functional theory the energy-strain curves are plotted and the corresponding elastic coefficients are extracted. In this paper, the effect of symmetrical strains on CZTS electronic and optical properties has been investigated. For kesterite CZTS, a bandgap of about 0.2 and 1.8 eV with revised Perdew-Burke-Ernerhof for solids functional and HSE06 approximation, respectively, is obtained. This semiconductor has been conductive in tensile strains and in return, increased its bandgap in compressive strain. In addition, its bandgap becomes indirect in the strains about -9%. Also, the first peak in the imaginary section of the dielectric function has well conformity to experimental results and its changing process can show the changing process of optical bandgap under external strains such as temperature variations and substrate mismatch.