Strain-Tunable Electronic Properties and Band Alignments in GaTe/C2N Heterostructure: a First-Principles Calculation

• Published in: Nanoscale research letters Vol. 13; no. 1; pp. 300 - 10
• Main Authors: Li, Xiao-Huan, Wang, Bao-Ji, Cai, Xiao-Lin, Yu, Wei-Yang, Zhu, Ying-Ying, Li, Feng-Yun, Fan, Rui-Xia, Zhang, Yan-Song, Ke, San-Huang
• Format: Journal Article
• Language: English
• Published: New York Springer US 26.09.2018; Springer Nature B.V; SpringerOpen
• Subjects: Chemistry and Materials Science; Density functional theory; Electromagnetic absorption; First principles; GaTe/C2N; Heterostructure; Heterostructures; Hydrogen production; Materials Science; Mathematical analysis; Molecular Medicine; Multifunctional devices; Nano Express; Nanochemistry; Nanoscale Science and Technology; Nanotechnology; Nanotechnology and Microengineering; Optical properties; Optoelectronic devices; Photocatalysis; Physical properties; Strains; Ultraviolet radiation; Water chemistry; Water splitting; Heterostructure; GaTe/C; Density functional theory; Multifunctional devices; Strains; N
• ISSN: 1931-7573; 1556-276X
• DOI: 10.1186/s11671-018-2708-x

Recently, GaTe and C 2 N monolayers have been successfully synthesized and show fascinating electronic and optical properties. Such hybrid of GaTe with C 2 N may induce new novel physical properties. In this work, we perform ab initio simulations on the structural, electronic, and optical properties of the GaTe/C 2 N van der Waals (vdW) heterostructure. Our calculations show that the GaTe/C 2 N vdW heterostructure is an indirect-gap semiconductor with type-II band alignment, facilitating an effective separation of photogenerated carriers. Intriguingly, it also presents enhanced visible-UV light absorption compared to its components and can be tailored to be a good photocatalyst for water splitting at certain pH by applying vertical strains. Further, we explore specifically the adsorption and decomposition of water molecules on the surface of C 2 N layer in the heterostructure and the subsequent formation of hydrogen, which reveals the mechanism of photocatalytic hydrogen production on the 2D GaTe/C 2 N heterostructure. Moreover, it is found that in-plane biaxial strains can induce indirect-direct-indirect, semiconductor-metal, and type II to type I or type III transitions. These interesting results make the GaTe/C 2 N vdW heterostructure a promising candidate for applications in next generation of multifunctional optoelectronic devices.