Tuning the electronic and magnetic properties of O Vacancy and nonmetallic atoms doped monolayer SnO: A first-principles study. (1st October 2022)

• Record Type: Journal Article
• Authors: Wang, Yanjie; Nie, Xiaoyuan; Yan, Xingzhen; Wang, Chao; Yang, Fan; Yang, Xiaotian; Xu, Chunyan; Chi, Yaodan
• Is Part Of: Solid state communications. Volume 354(2022)
• Publication Date: 2022-10-01
• Subjects: Layered SnO -- First-principles calculations -- Non-metallic elements -- Magnetic property; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2022.114884
• Languages: English
• ISSNs: 0038-1098

Abstract

Abstract: Using first-principles calculations, we systematically investigate the geometric structure, electronic structure and magnetic properties of bulk and monolayer Tin monoxide (SnO), as well as the influence of O vacancy and non-metallic elements, including H, B, C, F, Si, P and S, on the stability, structure and magnetic properties of monolayer SnO. In this paper, our results show that O vacancy and non-metallic atoms X doped monolayer SnO are stable at room temperature by the formation energy and molecular dynamics simulations. Meanwhile, although doped atoms X and O vacancy lead to the local structure deformation in monolayer SnO, it does not break the fourfold coordination structure. Moreover, the non-metallic elements H, B, F, Si and P is induced magnetism in monolayer SnO system and the magnetic moments are 0.73, 1.11, 0.87, 2.15 and 0.81μB, respectively. The doping of non-magnetic elements enables p-type oxides to acquire magnetism, which further expands their applications in field of spintronics. Highlights: The calculated formation energy and ab-initio molecular dynamics simulations indicate that O vacancy and nonmetallic atoms X doped monolayer SnO are stable at room temperature. Ground states of the substitutional H, B, F, Si and P doped monolayer SnO systems are magnetic and the magnetic moments induced by one H, B, F, Si and P atom are 0.73, 1.11, 0.87, 2.15 and 0.81 μB, respectively. O vacancy, dopants C and S do not induce the magnetism in monolayer SnO. Our results offer a possible route to regulate electronic and induce the magnetic properties of SnO by doped light elements, which will be helpful to experimentalists in improving the performance of SnO-based electronic devices and opening new avenue for its spintronics applications.