ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Electronic properties and optical absorption study of Arsene with PtSe₂ type-II heterostructure: based on the first-principles calculation

Ruxin Zheng and Shiping Tang

School of Mechanical Engineering, Southeast University, Nanjing, China

E-mail: m15951677878@163.com

Received: 31 October 2022  Accepted: 27 March 2023

Abstract:

In this work, As/PtSe₂ vdW heterostructure is discussed, and the structure, electronic and optical properties of the heterostructure are quested. According to the first-calculation principle, energy band values of monolayered As and monolayered PtSe₂ are calculated, which are 2.44 and 1.94 eV, respectively. To dig more potential properties of 2D materials, van der Waals force is used to connect monolayered As and monolayered PtSe₂ to form a vertical heterostructure, and the energy band value of As/PtSe₂ vdW heterostructure is calculated, which is 0.942 eV. Meanwhile, the heterostructure also displays type-II, which can continuously separate photogenerated electrons–holes. When studying the interface of As/PtSe₂ vdW heterostructure, it is found that the charge has changed obviously. The reason for this change is that As acts as a donor layer and contributes 0.0474 |e| electrons to PtSe₂, which further explains that there is a weak van der Waals force between As layer and PtSe₂ layer. Finally, As/PtSe₂ vdW heterostructure has an excellent light trapping ability, especially in the vicinity of the visible spectrum and near infrared, which has dramatically improved the optical properties of monolayered As and monolayered PtSe₂, and is a excellent potential photocatalyst.

Keywords: First-principles calculation; As/PtSe2 heterostructure; Photocatalyst; Type-II band structure

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-023-02806-3

Chemical Papers 77 (8) 4559–4565 (2023)