Strain and electric field tunable electronic properties of type-II band alignment in van der Waals GaSe/MoSe2 heterostructure

• Published in: Chemical physics Vol. 521; pp. 92 - 99
• Main Authors: Pham, Khang D., Nguyen, Chuong V., Phung, Huong T.T., Phuc, Huynh V., Amin, B., Hieu, Nguyen N.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.05.2019
• Subjects: 2D materials; Electronic properties; Type-II band alignment; Van der Waals heterostructure; Van der Waals heterostructure; Electronic properties; Type-II band alignment; 2D materials
• ISSN: 0301-0104
• DOI: 10.1016/j.chemphys.2019.02.005

•Novel GaSe/MoSe2 vdWH and its electronic properties are investigated using first principles calculations.•GaSe/MoSe2 vdWH has a type-II band alignment with an indirect bandgap.•Band alignment transformation from type-II to type-I can be realized.•GaSe/MoSe2 vdWH can be considered to be a good candidate for optoelectronic nanodevices. Constructing van der Waals heterostructures (vdWHs) based on different two-dimensional materials could afford many interesting properties, which may not hold for single-layered materials. In this study, we design a novel vdWH-GaSe/MoSe2 and investigate its electronic properties using first-principles calculations. It has a type-II band alignment with an indirect bandgap. Moreover, we found that the band alignment transformation of the GaSe/MoSe2 vdWH from type-II to type-I can be realized by decreasing the interlayer distance or by applying a positive electric field. Our findings could provide fundamental insights into the GaSe/MoSe2 vdWH for designing high-performance optoelectronic nanodevices.