文献类型：期刊文献

英文题名：Tuning the electronic and optical properties of CuCl with different layers using DFT calculations

作者：Huang, Juan[1,2];Peng, Yufeng[3,4];Han, Xueyun[3,4]

第一作者：Huang, Juan;黄娟

通讯作者：Peng, YF[1]

机构：[1]Henan Normal Univ, Sch Phys, Xinxiang 453007, Henan, Peoples R China;[2]Xinxiang Univ, Coll Phys & Elect Engn, Xinxiang 453003, Henan, Peoples R China;[3]Henan Normal Univ, Coll Elect & Elect Engn, Xinxiang 453007, Henan, Peoples R China;[4]Key Lab Optoelect Sensing Integrated Applicat Hen, Xinxiang 453007, Henan, Peoples R China

第一机构：Henan Normal Univ, Sch Phys, Xinxiang 453007, Henan, Peoples R China

通讯机构：[1]corresponding author), Henan Normal Univ, Coll Elect & Elect Engn, Xinxiang 453007, Henan, Peoples R China.

年份：2021

卷号：779

外文期刊名：CHEMICAL PHYSICS LETTERS

收录：;EI(收录号：20212710596109);Scopus(收录号：2-s2.0-85109082749);WOS:【SCI-EXPANDED(收录号:WOS:000684997700010)】；

基金：We thank the College of Materials Science and Engineering, Chongqing University, for its assistance with the MS simulations.

语种：英文

外文关键词：Electronic structure; First-principle calculations; Band gap; CuCl; Work function; Charge density difference

摘要：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.