期刊
JOURNAL OF PHYSICS D-APPLIED PHYSICS
卷 48, 期 20, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0022-3727/48/20/205302
关键词
first-principles calculations; molybdenum disulfide; graphene
资金
- National Basic Research Program of China [2015CB921103]
- National Natural Science Foundation of China [11474244, 11204262, 11274265]
- Open Fund based on Innovation Platform of Hunan Colleges and Universities [13K045]
- Program for Changjiang Scholars and Innovative Research Team in University [IRT 13093]
Based on first-principles calculations in the framework of van der Waals density functional theory, we investigate the structural, electronic properties and band-gap tuning of the h-BN/MoS2/h-BN sandwich heterostructure under an external electric field. We find that, different from the suspended monolayer MoS2 with a direct band-gap, h-BN/MoS2/h-BN has an indirect band-gap. Particular attention has been focused on the engineering of the band-gap of the h-BN/MoS2/h-BN heterostructure via application of an external electric field. With the increase of electric field, the band-gap of the h-BN/MoS2/h-BN heterostructure undergoes an indirect-to-direct band-gap transition. Once the electric field intensity is larger than 0.1 V angstrom(-1), the gap value of direct band-gap shrinks almost linearly with the field-strength, which indicates that the h-BN/MoS2/h-BN heterostructure is a viable candidate for optoelectronic applications.
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