Tuning the electronic and optical properties of CuCl with different layers using DFT calculations

Abstract

The effect of in-plane uniaxial strain on band structures and electronic properties of CuCl with different layer has been investigated by using first-principles calculations. The results show that the intrinsic electronic properties of CuCl with different layer are preserved well in the different strained. Under the stain (−8% to 8%), the band gap of the CuCl with different layer has different change. By analyzing the projected density of states and charge density differences, we reveal that the band gap under strain is closely related to the change in layer of CuCl, which is greatly influenced by the electron redistribution between layer and layers. The present work provides us an effective avenue to tune the electronic structures and band gap for CuCl with different layer.