Study of the electronic and optical properties of graphene-like ZnSe structure considering many body effects.

Electronic and optical properties of graphene-like ZnSe were investigated through a comprehensive study using ab initio calculations. By employing the GW method, we accurately determine the electronic band structure and bandgap of graphene-like ZnSe, considering the many-body effects. Additionally, we examine the optical properties of graphene-like ZnSe using the GW+BSE method, calculate the optical absorption spectrum, and determine excitonic properties such as exciton binding energy and optical bandgap. The GW calculations reveal that the ZnSe bandgap is direct with an energy gap of approximately 4.869 eV and exhibits excitons with relatively strong binding energies ranging from 0.2 to 0.8 eV. The majority of bound exciton distributions arise from transitions between Zn(3p)+Zn(3d)+Se(4p)→Zn(4s)+Se(4s) at the gamma point of the Brillouin zone. The precise determination of the band structure, bandgap, and excitonic properties enables a better understanding of the material's behavior and aids in the design and optimization of future ZnSe graphene-based devices. [ABSTRACT FROM AUTHOR]