Experimental and Theoretical Investigations of Direct and Indirect Band Gaps of WSe2

Abstract

Low-dimension materials such as transition metal dichalcogenides (TMDCs) have received extensive research interest and investigation for electronic and optoelectronic applications. Due to their unique widely tunable band structures, they are good candidates for next-generation optoelectronic devices. Particularly, their photoluminescence properties, which are fundamental for optoelectronic applications, are highly sensitive to the nature of the band gap. Monolayer TMDCs in the room temperature range have presented a direct band gap behavior and bright photoluminescence. In this work, we investigate a popular TMDC material WSe2’s photoluminescence performance using a Raman spectroscopy laser with temperature dependence. With temperature variation, the lattice constant and the band gap change dramatically, and thus the photoluminescence spectra are changed. By checking the photoluminescence spectra at different temperatures, we are able to reveal the nature of direct-to-indirect band gap in monolayer WSe2. We also implemented density function theory (DFT) simulations to computationally investigate the band gap of WSe2 to provide comprehensive evidence and confirm the experimental results. Our study suggests that monolayer WSe2 is at the transition boundary between the indirect and direct band gap at room temperature. This result provides insights into temperature-dependent optical transition in monolayer WSe2 for quantum control, and is important for cultivating the potential of monolayer WSe2 in thermally tunable optoelectronic devices operating at room temperature.