Optical properties of 2D pristine and doped Janus WSSe using first principles study

Abstract

The paper explores electronic (optical) properties of pristine and p-type doped (B, Al, Ga) WSSe monolayer (ML) through first principle calculation. In the electronic properties, total density of states (TDOS) and band gap are investigated which confirms the magnetic attributes induced after doping of p-type (B, Al, Ga) materials in the system. Further, the optical properties are extracted for the studied system in terms of dielectric function (real (ε1), imaginary (ε2)), absorption index (α) and refractive index (n) systematically. The real part of ε1 is showing negative values which means to opaque for light through that region. The imaginary part of ε2 shows that B-doped WSSe ML is a probable aspirant with higher light absorbing capacity along with the absorption index shows the peaks align in the ultraviolet (UV) range for both pristine and p-type doped system dominating in the absorption spectrum. The refractive index (n) is investigated, and the peaks located in the UV region. Again, the B-doped system has the maximum value and is in trend with the reported results. Thus, the optical properties study of p-type doped system concludes that B-doped system is more suitable for designing of optoelectronic devices.