Author(s): Zhang, DB (Zhang, Dingbo); Gao, Q (Gao, Qiang); Chen, YZ (Chen, Yuanzheng); Xia, YD (Xia, Yudong); Wang, H (Wang, Hui); Wang, HY (Wang, Hongyan); Ni, YX (Ni, Yuxiang)

Source: ADVANCED THEORY AND SIMULATIONS Article Number: 2000144 DOI: 10.1002/adts.202000144 Early Access Date: SEP 2020

Abstract: Constructing van der Waals (vdW) heterostructures by using different 2D materials is an effective strategy to overcome the shortcoming of single 2D materials. Recently, a novel 2D material boron selenide (BSe) has been predicted, holding a hexagonal structure similar to 2D transition metal dichalcogenides (TMDs). In this paper, the MoS2/BSe, and WS2/BSe heterostructures are therefore constructed, finding that they are type-II band alignment semiconductors with bandgaps of 1.46 and 1.73 eV, respectively. Moreover, an indirect-to-direct bandgap transition, and a band alignment transition can be achieved by applying the perpendicular external electric fields to the vdW heterostructures. In addition, the two built heterostructures have a good optical absorption (10(4)), a broad optical absorption, and one competitive power conversion efficiencies (PCEs). The results also show that the PCE of the MoS2/BSe heterostructures can be improved by increasing the number of BSe layers (11.63% for MoS2-2BSe and 13.55% for MoS2-3BSe). This study provides a practical way for BSe/TMDs vdW heterostructures in optoelectronic applications.

Accession Number: WOS:000568453400001

Author Identifiers:

Author        Web of Science ResearcherID        ORCID Number

Ni, Yuxiang                  0000-0001-8567-6998

eISSN: 2513-0390

Full Text: https://onlinelibrary.wiley.com/doi/10.1002/adts.202000144