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

Nanoscale Research Letters

San-Huang Ke¹  Xiao-Huan Li²  Feng-Yun Li²  Bao-Ji Wang²  Ying-Ying Zhu²  Xiao-Lin Cai²  Rui-Xia Fan²  Wei-Yang Yu²  Yan-Song Zhang² 

[1] MOE Key Labortoray of Microstructured Materials, School of Physics Science and Engineering, Tongji University;School of Physics and Electronic Information Engineering, Henan Polytechnic University;

关键词: GaTe/C2N;    Heterostructure;    Density functional theory;    Strains;    Multifunctional devices;   

DOI  :  10.1186/s11671-018-2708-x

来源: DOAJ

【 摘 要 】

Abstract Recently, GaTe and C2N monolayers have been successfully synthesized and show fascinating electronic and optical properties. Such hybrid of GaTe with C2N may induce new novel physical properties. In this work, we perform ab initio simulations on the structural, electronic, and optical properties of the GaTe/C2N van der Waals (vdW) heterostructure. Our calculations show that the GaTe/C2N 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 C2N layer in the heterostructure and the subsequent formation of hydrogen, which reveals the mechanism of photocatalytic hydrogen production on the 2D GaTe/C2N 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/C2N vdW heterostructure a promising candidate for applications in next generation of multifunctional optoelectronic devices.

【 授权许可】

Unknown