Electronic and optical properties of heterostructures based on transition metal dichalcogenides and graphene-like zinc oxide

Sake Wang; Hongyu Tian; Chongdan Ren; Jin Yu; Minglei Sun

doi:10.1038/s41598-018-30614-3

Electronic and optical properties of heterostructures based on transition metal dichalcogenides and graphene-like zinc oxide

Sci Rep. 2018 Aug 13;8(1):12009. doi: 10.1038/s41598-018-30614-3.

Authors

Sake Wang¹, Hongyu Tian², Chongdan Ren³, Jin Yu⁴, Minglei Sun^{5

6}

Affiliations

¹ College of Science, Jinling Institute of Technology, Nanjing, Jiangsu, 211169, China. IsaacWang@jit.edu.cn.
² School of Physics and Electronic Engineering, Linyi University, Linyi, Shandong, 276005, China.
³ Department of Physics, Zunyi Normal College, Zunyi, Guizhou, 563002, 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. mingleisun@outlook.com.
⁶ Institute of High Performance Computing, A*STAR, Singapore, 138632, Singapore. mingleisun@outlook.com.

Abstract

The structural, electronic, and optical properties of heterostructures formed by transition metal dichalcogenides MX₂ (M = Mo, W; X = S, Se) and graphene-like zinc oxide (ZnO) were investigated using first-principles calculations. The interlayer interaction in all heterostructures was characterized by van der Waals forces. Type-II band alignment occurs at the MoS₂/ZnO and WS₂/ZnO interfaces, together with the large built-in electric field across the interface, suggesting effective photogenerated-charge separation. Meanwhile, type-I band alignment occurs at the MoSe₂/ZnO and WSe₂/ZnO interfaces. Moreover, all heterostructures exhibit excellent optical absorption in the visible and infrared regions, which is vital for optical applications.