Design of 2D materials – MSi2CxN4−x (M = Cr, Mo, and W; x = 1 and 2) – with tunable electronic and magnetic properties. Issue 17 (26th April 2021)

• Record Type: Journal Article
• Authors: Li, Bowen; Geng, Jiazhong; Ai, Haoqiang; Kong, Youchao; Bai, Haoyun; Lo, Kin Ho; Ng, Kar Wei; Kawazoe, Yoshiyuki; Pan, Hui
• Is Part Of: Nanoscale. Volume 13:Issue 17(2021)
• Page Start: 8038
• Page End: 8048
• Publication Date: 2021-04-26
• Subjects: Nanoscience -- Periodicals; Nanotechnology -- Periodicals; 620.505
• DOI: 10.1039/d1nr00461a
• Languages: English
• ISSNs: 2040-3364

Abstract

Abstract : Novel 2D materials (MSi2 C x N4− x ) with tunable electronic and magnetic properties. Abstract : Two-dimensional (2D) materials have attracted increasing interest in the past decades due to their unique physical and chemical properties for diverse applications. In this work, we present a first-principles design on a novel 2D family, MSi2 C x N4− x (M = Cr, Mo, and W; x = 1 and 2), based on density-functional theory (DFT). We find that all MSi2 C x N4− x monolayers are stable by investigating their mechanic, dynamic, and thermodynamic properties. Interestingly, we see that the alignment of magnetic moments can be tuned to achieve non-magnetism (NM), ferromagnetism (FM), anti-ferromagnetism (AFM) or paramagnetism (PM) by arranging the positions of carbon atoms in the 2D systems. Accordingly, their electronic properties can be controlled to obtain semiconductor, half-metal, or metal. The FM states in half-metallic 2D systems are contributed to the hole-mediated double exchange, while the AFM states are induced by super-exchange. Our findings show that the physical properties of 2D systems can be tuned by compositional and structural engineering, especially the layer of C atoms, which may provide guidance on the design and fabrication of novel 2D materials with projected properties for multi-functional applications.