First-principles investigation on electronic properties and band alignment of group III monochalcogenides

Chongdan Ren; Sake Wang; Hongyu Tian; Yi Luo; Jin Yu; Yujing Xu; Minglei Sun

doi:10.1038/s41598-019-49890-8

First-principles investigation on electronic properties and band alignment of group III monochalcogenides

Sci Rep. 2019 Sep 16;9(1):13289. doi: 10.1038/s41598-019-49890-8.

Authors

Chongdan Ren¹, Sake Wang², Hongyu Tian³, Yi Luo⁴, Jin Yu⁴, Yujing Xu⁵, Minglei Sun⁶

Affiliations

¹ Department of Physics, Zunyi Normal College, Zunyi, Guizhou, 563002, China. renchongdan@hotmail.com.
² College of Science, Jinling Institute of Technology, Nanjing, Jiangsu, 211169, China.
³ School of Physics and Electronic Engineering, Linyi University, Linyi, Shandong, 276005, China.
⁴ School of Materials Science and Engineering, Southeast University, Nanjing, Jiangsu, 211189, China.
⁵ School of Mechanical Engineering, Southeast University, Nanjing, Jiangsu, 211189, China.
⁶ School of Mechanical Engineering, Southeast University, Nanjing, Jiangsu, 211189, China. mignleisun@outlook.com.

Abstract

Using first-principles calculations, we investigated the electronic properties and band alignment of monolayered group III monochalcogenides. First, we calculated the structural and electronic properties of six group III monochalcogenides (GaS, GaSe, GaTe, InS, InSe, and InTe). We then investigated their band alignment and analysed the possibilities of forming type-I and type-II heterostructures by combining these compounds with recently developed two-dimensional (2D) semiconducting materials, as well as forming Schottky contacts by combining the compounds with 2D Dirac materials. We aim to provide solid theoretical support for the future application of group III monochalcogenides in nanoelectronics, photocatalysis, and photovoltaics.

Abstract

Grants and funding