Optical properties of 2D pristine and doped Janus WSSe using first-principles study

Author:

Srivastava Mayank1,Pandey Bramha P1ORCID,Mishra Neha1,Kumar Dharmendra1,Tomar Vinay K2,Kumar Santosh3

Affiliation:

1. Department of Electronics and Communication Engineering, Madan Mohan Malaviya University of Technology, Gorakhpur, India

2. Department of Electronics and Communication Engineering, GLA University, Mathura, India

3. Shandong Key Laboratory of Optical Communication Science and Technology, School of Physics Science and Information Technology, Liaocheng University, Liaocheng, China

Abstract

This paper explores the electronic (optical) properties of pristine and p-type doped (boron (B), aluminum (Al), gallium (Ga)) tungsten (W), sulfur (S) and selenium (Se) (WSSe) monolayers (MLs) through first-principles calculation. The electronic properties total density of states and band gap are investigated; the results confirm that magnetic attributes are induced after doping of p-type (boron, aluminum, gallium) materials in the system. Further, the optical properties of the studied system – namely, the dielectric function (real (ε 1) and imaginary (ε 2)), absorption index (α) and refractive index (η) – are extracted systematically. The real part ε 1 has negative values, which indicates that the material is opaque to light through that region. The imaginary part ε 2 shows that the boron-doped WSSe ML has the highest light-absorbing capacity. Moreover, the absorption index shows that the peaks align in the ultraviolet (UV) range for both pristine and p-type doped systems. The refractive index (η) is investigated, and the peaks are located in the UV region. Again, the boron-doped system has the maximum value, which agrees with the reported results. Thus, it is concluded from the study of the optical properties of p-type doped systems that the boron-doped system is more suitable for designing optoelectronic devices.

Publisher

Thomas Telford Ltd.

Subject

General Materials Science,Energy (miscellaneous)

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