文献类型：期刊文献

英文题名：Tuning the electronic and optical properties of Blue P/MoSeS and Blue P/ MoSSe van der Waals heterostructure via biaxial strain

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：773

外文期刊名：CHEMICAL PHYSICS LETTERS

收录：;EI(收录号：20211610237367);Scopus(收录号：2-s2.0-85104326528);WOS:【SCI-EXPANDED(收录号:WOS:000646273300001)】；

基金：We also thank he 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; The first-principles study; Band gap; Blue P; MoSSe and MoSeS vdW; heterostructures; Work function; Charge density difference

摘要：In the present work, by using the first-principles study, strain engineering is used to module the band gap transition of two novel van der Waals (vdW) heterostructures based on 2D Blue Phosphorene (Blue P) supported on MoSSe and MoSeS, producing Blue P/MoSSe and MoSeS bilayer systems. The results show that the biaxial strain is more effective for controlling the electronic properties of Blue P/MoSSe and MoSeS vdW heterostructures. The band gap of Blue P/MoSSe and MoSeS vdW heterostructures increases when increasing the strain value from -8% to -4%, whereas after -4% strain value not increases in the band gap is observed. The band gap of Blue P/MoSSe and MoSeS vdW heterostructures increased and reached the maximum of 0.755 and 1.249 eV at strain value of -4%, and it decreased with further increasing of strain value. We can see that the absorption edge of Blue P/MoSSe and Blue P/MoSeS is more to the left, about 1.3 e V greater than 1.5e V (Blue P and MoSSe and MoSeS). The present work provides an effective avenue to tune the electronic structure and band gap of Blue P/ MoSSe and MoSeS vdW heterostructures.