Intriguing electronic properties of germanene/ indium selenide and antimonene/ indium selenide heterostructures

• Published in: Journal of solid state chemistry Vol. 269; pp. 513 - 520
• Main Authors: Song, Nahong, Ling, Hong, Wang, Yusheng, Zhang, Liying, Yang, Yuye, Jia, Yu
• Format: Journal Article
• Language: English
• Published: Elsevier Inc 01.01.2019
• Subjects: 2D material; Bandgap; Germanene; Heterostructure; InSe; Strain; Heterostructure; 2D material; Germanene; InSe; Strain; Bandgap
• ISSN: 0022-4596; 1095-726X
• DOI: 10.1016/j.jssc.2018.10.031

The structural and electronic properties of the germanene/indium selenide (Ge/InSe), antimonene/indium selenide (Sb/InSe) heterostructures and the effects of in-plane strains on their electronic structures are investigated by performing comprehensive DFT calculations. The results show that the hybridization of the interbedded Se- and Ge- (Sb-) p orbitals can increase the binding strength between the InSe and Ge (Sb) monolayers. It is noteworthy that the band gap of germanene is opened by realizing the Ge/InSe heterostructure. In the case of the Sb/InSe heterostructure, all the stacks have direct bandgaps varying from 126.2 meV to 563.7 meV. In addition, strain has significant influence on the band structure. In the C-stacking Ge/InSe, a suitable −2% compression and 4% stretch can trigger the semiconductor-metal transition. Remarkably, an indirect-direct bandgap and semiconductor-metal transition have been observed under sufficient strain in the elastic range in the C-stacking Ge/InSe. These theoretical results could provide useful guidelines for applications of the Ge/InSe and Sb/InSe heterostructures in many fields of nanoelectronics, such as field-effect devices, optoelectronic applications, and strain sensors. The xy-averaged electrostatic potential of Ge/InSe heterostructure. The potential drop of the Ge/InSe is 4.88 eV. The electrostatic field across the interface is powerful. [Display omitted]