Prediction of the electronic structure of single-walled GeS nanotubes

Deyang Yu; Ruiqi Ku; Yangyang Hu; Yadong Wei; Cuancuan Zhu; Zhongli Liu; Guiling Zhang; Weiqi Li; Jianqun Yang; Xingji Li

doi:10.1039/d2ra04969d

Prediction of the electronic structure of single-walled GeS nanotubes

RSC Adv. 2022 Oct 13;12(45):29291-29299. doi: 10.1039/d2ra04969d. eCollection 2022 Oct 11.

Authors

Deyang Yu^{1

2

3}, Ruiqi Ku^{2

4}, Yangyang Hu^{1

5}, Yadong Wei^{2

4}, Cuancuan Zhu², Zhongli Liu⁴, Guiling Zhang^{1

5}, Weiqi Li^{2

6

4}, Jianqun Yang⁴, Xingji Li⁴

Affiliations

¹ School of Materials Science and Chemical Engineering, Harbin University of Science and Technology Harbin 150080 China guiling-002@163.com.
² School of Physics, Harbin Institute of Technology Harbin 150001 China.
³ Department of Radiation Physics, Harbin Medical University Cancer Hospital Harbin 150081 China.
⁴ Technology Innovation Center of Materials and Devices at Extreme Environment Harbin 150001 China tccliweiqi@hit.edu.cn yangjianqun@hit.edu.cn lxj0218@hit.edu.cn.
⁵ Key Laboratory of Green Chemical Technology of College of Heilongjiang Province, Harbin University of Science and Technology Harbin 150080 China.
⁶ Key Lab of Micro-Optics and Photonic Technology of Heilongjiang Province Harbin 150001 China.

Abstract

The structure and electronic properties of puckered GeS nanotubes have been investigated using first-principles density functional theory calculation. Our results show that both the armchair and zigzag GeS nanotubes are semiconductor materials with an adjustable band gap. The band gap increases gradually with increasing the tube diameter, and slowly converges to the monolayer limit. On the application of strain, the GeS nanotubes provide interesting strain-induced band gap variation. When the compressive strain reached 20%, zigzag GeS nanotubes are completely transformed into armchair GeS nanotubes. In addition, the elastic properties of the relatively stable armchair GeS nanotubes have been studied, the Young's modulus of the armchair (11, 11), (13, 13) and (15, 15) nanotubes were calculated to be 227.488 GPa, 211.888 GPa and 213.920 GPa, respectively. Our work confirms that compared with carbon nanotubes, two-dimensional materials with a puckered structure are easier to realize phase transition by stress.