Effects of vertical electric field and compressive strain on electronic properties of bilayer ZrS2**Project support by the CAS/SAFEA International Partnership Program for Creative Research Teams and the Basic and Frontier Technology Research of Henan (No. 142300410244).

Abstract

Using first-principles calculations, including Grimme D2 method for van der Waals interactions, we investigate the tuning electronic properties of bilayer zirconium disulfides (ZrS2) subjected to vertical electric field and normal compressive strain. The band gap of ZrS2 bilayer can be flexibly tuned by vertical external electric field. Due to the Stark effect, at critical electric fields about 1.4 V/Å, semiconducting-metallic transition presents. In addition, our results also demonstrated that the compressive strain has an important impact on the electronic properties of ZrS2 bilayer sheet. The widely tunable band gaps confirm possibilities for its applications in electronics and optoelectronics.