Electronic structure, optical and photocatalytic performance of SiC-MX2 (M = Mo, W and X = S, Se) van der Waals heterostructures

被引:86
作者
Din, H. U. [1 ]
Idrees, M. [1 ]
Rehman, Gul [2 ,3 ]
Nguyen, Chuong V. [4 ]
Gan, Li-Yong [5 ]
Ahmad, Iftikhar [2 ,3 ]
Maqbool, M. [6 ]
Amin, B. [1 ]
机构
[1] Hazara Univ, Dept Phys, Mansehra 21300, Pakistan
[2] Univ Malakand, Dept Phys, Chakdara 18800, Pakistan
[3] Univ Malakand, Ctr Computat Mat Sci, Chakdara 18800, Pakistan
[4] Le Quy Don Tech Univ, Dept Mat Sci & Engn, Hanoi 100000, Vietnam
[5] South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510641, Guangdong, Peoples R China
[6] Univ Alabama Birmingham, Dept Clin & Diagnost Sci, Birmingham, AL 35294 USA
基金
中国国家自然科学基金;
关键词
TRANSITION-METAL DICHALCOGENIDE; CHARGE-TRANSFER; BAND-GAP; FIELD; NANOSHEETS; MONOLAYER; GRAPHENE;
D O I
10.1039/c8cp03933j
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 stacking of monolayers in the form of van der Waals heterostructures is a useful strategy for band gap engineering and the control of dynamics of excitons for potential nano-electronic devices. We performed first-principles calculations to investigate the structural, electronic, optical and photocatalytic properties of the SiC-MX2 (M = Mo, W and X = S, Se) van der Waals heterostructures. The stability of most favorable stacking is confirmed by calculating the binding energy and phonon spectrum. SiC-MoS2 is found to be a direct band gap type-II semiconducting heterostructure. Moderate in-plane tensile strain is used to achieve a direct band gap with type-II alignment in the SiC-WS2, SiC-MoSe2 and SiC-WSe2 heterostructures. A difference in the ionization potential of the corresponding monolayers and interlayer charge transfer further confirmed the type-II band alignment in these heterostructures. Furthermore, the optical behaviour is investigated by calculation of the absorption spectra in terms of epsilon(2)(omega) of the heterostructures and the corresponding monolayers. The photocatalytic response shows that the SiC-Mo(W)S-2 heterostructures can oxidize H2O to O-2. An enhanced photocatalytic performance with respect to the parent monolayers makes the SiC-Mo(W)Se-2 heterostructures promising candidates for water splitting.
引用
收藏
页码:24168 / 24175
页数:8
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