Exploring the photovoltaic capabilities of Sc4C3 MXene using density functional theory

Abstract

The purpose of this study is to explore the structural and optoelectronic properties of a two-dimensional MXene, Sc4C3 as a viable choice for charge transport layers and absorber layer additive in emerging photovoltaic technologies such as perovskite solar cells (PSCs), employing the principles of density functional theory (DFT) using the WIEN2k tool. The optimized lattice constant of the material and the volume for which the energy is minimum are estimated as 13.66 bohr and 2548.66 bohr3 respectively. The estimation of elastic properties, viz. the bulk modulus, shear modulus and Poisson’s ratio as 115 GPa, 71 GPa and 0.25 respectively, reveals that the material is resistant to deformation. The analysis of electronic properties and band structure indicates that Sc4C3 MXene has a direct bandgap of 0.747 eV at the Г point, and hence can be considered as a narrow bandgap semiconductor material. The study shows that the material possesses optimal light absorption properties with an absorption coefficient, dielectric permittivity and refractive index of 1.84 × 102 cm−1, 19.02 and 4.42 respectively, which are suitable for photovoltaic applications.