Effect of Non-Metal Doping on the Optoelectronic Properties of Monolayer 1T-CrS2 under Tensile Strain: A First-Principles Study

Abstract: Based on first principles, the effect of biaxial tensile strain on the electronic structure and optical properties of 1T-CrS2 doped with nonmetallic elements (B, C, and Si) has been studied. The monolayer CrS2 system exhibits an indirect band gap when subjected to tensile strain and Si doping. The direct bandgaps of the B and C doped systems are 0.125 and 0.167 eV, respectively, and the formation energies of both are negative, indicating that the systems are simple to form. Further bandgap modulation is accomplished under tensile strain for the doped systems. The B- and C-doped systems are capable of bandgap-type conversion under tensile strain. The study of the optical properties shows that atomic doping alters the optical response of the system, and a slight absorption band edge appears in the absorption spectrum. At minimal strain (2%), the optical properties of the doped system improved, thereby enhancing the photocatalytic activity of the compounds. The aforementioned findings inform the use of the material in microelectronics and particular optical domains. © Pleiades Publishing, Ltd. 2023. ISSN 0036-0244, Russian Journal of Physical Chemistry A, 2023, Vol. 97, No. 14, pp. 3318–3332. Pleiades Publishing, Ltd., 2023.