Impact of stacking on the optoelectronic properties of 2D ZrS2/GaS heterostructure. (2021)

• Record Type: Journal Article
• Authors: Patel, Abhishek; Singh, Deobrat; Sonvane, Yogesh; Thakor, P.B.; Ahuja, Rajeev
• Is Part Of: Materials today. Volume 47:Part 2(2021)
• Page Start: 526
• Page End: 528
• Publication Date: 2021
• Subjects: Optical Properties -- First-principles calculations -- van der Waals heterostructure -- Band gap -- 2D materials -- Electronic properties; Materials science -- Congresses -- Periodicals; 620.1
• DOI: 10.1016/j.matpr.2020.10.385
• Languages: English
• ISSNs: 2214-7853

Abstract

Abstract: In the present study, we have systematically investigated the structural, electronic and optical properties of 2D ZrS2 /GaS (with van der Waals interaction) heterostructure by using first-principles calculations. The pristine ZrS2 and GaS monolayers have semiconducting behavior with band gap of 0.99 eV and 2.39 eV, respectively. It is found that the ZrS2 and GaS monolayers interact with each other through strong van der Waals interactions due to that the band gap significantly reduces 0.88 eV. Our results indicate that the considered three stacking configurations AA, AB and AC shows semiconducting behavior. Promisingly, the optical properties display that the ZrS2 /GaS heterostructures strongly absorbs light with energies from visible to ultraviolet (UV) regions. From the result, considered heterostructures may be utilized for optoelectronic devices applications.