Effects of Two Nearest V Substitution Doping on Magnetism of Monolayer CrSi 2 via First-Principles Investigations
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ORIGINAL PAPER
Effects of Two Nearest V Substitution Doping on Magnetism of Monolayer CrSi2 via First-Principles Investigations Shaobo Chen 1,2
&
Ying Chen 2 & Wanjun Yan 2 & Zhaoyi Zeng 3 & Xiangrong Chen 1 & Xinmao Qin 2
Received: 25 June 2020 / Accepted: 28 August 2020 # Springer Science+Business Media, LLC, part of Springer Nature 2020
Abstract First-principles spin-polarized density functional theory (DFT) is employed to investigate the effect of two nearest V substitution doping on magnetism of two dimension (2D) monolayer CrSi2. Calculation of formation energy confirms that all V-doped monolayer CrSi2 are thermodynamically stable. A total density of states, near Fermi level, are derived mainly from 3d states of V atom. Additionally, calculated magnitudes of overlap populations and average transfer charge confirm that the chemical bonds are extremely weak covalent bands with strong ionic component. The total magnetic moment of the system reduces with V–V distances in the case of two V atoms doped monolayer CrSi2, indicating that the nearest-neighbor V atoms substitutions doping monolayer CrSi2 might be a promising candidate in future application of spintronics. Keywords 2D monolayer . Magnetism . Doping . First principles
1 Introduction In recent years, considerable studies on two dimension (2D) one-atom-thick materials, such as graphene [1–5], silicene [6–10], monolayer boron-nitride(BN) [5, 11], transition metal dichalcogenides(TMDC) [12–23], g-GaN [21, 24], blue [25, 26] and black [27, 28] phosphorene, and monolayer transition metal silicide (TMSi2) [29–38], have attracted numerous attentions to meet the need of developing of electronic and spintronics devices, because their low dimension structures possess magnetic properties. Unlike bulk materials, 2D materials possess superior properties because of the physical properties of materials are closely related to the structure of materials [16]. For instances, the total magnetic moment of VS2
* Zhaoyi Zeng [email protected] * Xiangrong Chen [email protected] 1
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China
2
College of electronic and information engineering, Anshun University, Anshun 561000, China
3
College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 400047, China
varies markedly from 0.31 μB per cell of the bulk to 1.0 μB of the monolayer, when VS2 occurs the dimension-dependent phase transition. Two-dimensional dilute magnetic semiconductors MoS2 [39–41] with weak van der Waals bonded SMo-S slabs can be readily exfoliated to yield atomically thin layers for nanoelectronics. Distinctively, MoS2 monolayer is a semiconductor with 1.8 eV direct band gap superior to graphene without band gap. Numerous previous experimental and theoretical investigations confirm that the substitution of transition metal atoms can induce the magnetism of nonmagnetic 2D MoS2 nanomaterials [39, 40, 42, 43]. In particular, the effect of transition metal atoms substitute Mo atoms on magnetism in mono
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