Rigorous DFT Insights into Structural and Electronic Properties of Tungsten Di-Selenide (2D-WSe2)

Abstract

For electronic applications, low-dimension materials like transition metal dichalcogenides (TMDs) have drawn a lot of attention and study. In this study, we looked into WSe2, a common TMDs material. Predicting the use of crystalline substances in different application devices requires an understanding of their physical characteristics. In this context, density functional theory (DFT) is highly helpful. Here, a few physical attributes such as bulk electronic band gap under stable structure parameters have been studied. To give thorough evidence and validate the experimental results, we computationally investigated the band gap of WSe2 using DFT under the FP-(L) APW +lo method. The calculations incorporate the generalized gradient approximation (GGA) for exchange-correlation energy, ensuring a reliable description of the material’s electronic structure. According to band structure simulations, the material has a band gap of 1.545 eV, direct band gap is observed at the K point of the Brillion zone. Our results are in consistent with the earlier theoretical and experimental findings to date. The partial DOS analysis highlights the dominant contributions of W’s d- orbitals and Se’s p-orbitals in both bands. These results provide a detailed insights to structural and electronic properties for advanced electronic and photonic applications.