Electronic and structural properties of Janus MoSSe/MoX2 (X = S,Se) in-plane heterojunctions: A DFT study

被引：5
|
作者：
dos Santos, Ramiro M. [1 ]
da Cunha, Wiliam F. [1 ]
Giozza, William F. [2 ]
de Sousa Junior, Rafael T. [2 ]
Roncaratti, Luiz F. [1 ]
Ribeiro Junior, Luiz A. [1 ]
机构：
[1] Univ Brasilia, Inst Phys, BR-70910900 Brasilia, DF, Brazil
[2] Univ Brasilia, Dept Elect Engn, BR-70919970 Brasilia, DF, Brazil
来源：
CHEMICAL PHYSICS LETTERS | 2021年 / 771卷
关键词：
Janus TMDs; Heterojunctions; MoS2; MoSe2; DFT;
D O I：
10.1016/j.cplett.2021.138495
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The electronic and structural properties of Janus MoSSe/MoX2 (X = S,Se) in-plane heterojunctions, endowed with single-atom vacancies, were studied using density functional theory calculations. The stability of these structures was verified from cohesion energy calculations. Results showed that single-atom vacancies induce the appearance of flat midgap states, and a substantial amount of charge is localized in the vicinity of these defects. As a consequence, these heterojunctions presented an intrinsic dipole moment. No bond reconstructions were noted by removing an atom from the lattice, regardless of its chemical species. Our calculations predicted indirect electronic bandgap values between 1.6 and 1.7 eV.
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页数：6
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