Influence of transition metals (Sc, Ti, V, Cr, and Mn) doping on magnetism of CdS

doi:10.1088/1674-1056/aba2e6

Abstract

The influence of transition metals (Sc, Ti, V, Cr, and Mn) doping at different distances on the magnetism of CdS is studied by using generalized gradient approximation combined with Hubbard U in the VASP package. The results show that the doping systems are more stable, easy to form, and the wurtzite structure of CdS is not changed. It is found that the systems are antiferromagnetic (AFM) when nearest neighbor doping, which is attributed to the direct charge transfers between two impurity ions. The systems are ferromagnetic (FM) when the doping distance increases further, since the double exchange interactions are observed among the 3d orbital of the transition metal, the Cd-5s and the S-3p orbitals are at conduction band minimum. We also found that the total magnetic moment of each ferromagnetic system increases with the order of SC to Mn-doping, the spin polarizability of Cr-doping system is 100%. The estimated Curie temperature indicates that the Cr- and Mn-doped CdS in this paper can achieve room-temperature ferromagnetic characteristics, especially the Cr doping is the most prominent. And TM-doping does not destroy the semiconductor characteristics of the system. Therefore, the TM-doped CdS can be used as an ideal dilute magnetic semiconductor functional material.

Keywords: transition metals doping electronic structure magnetism CdS Curie temperature

Received: 13 May 2020
Revised: 02 July 2020
Accepted manuscript online: 06 July 2020

Corresponding Authors: ^†Corresponding author. E-mail: daijf@lut.cn

Cite this article:

Zhongqiang Suo(索忠强), Jianfeng Dai(戴剑锋), Shanshan Gao(高姗姗), and Haoran Gao(高浩然)$ Influence of transition metals (Sc, Ti, V, Cr, and Mn) doping on magnetism of CdS 2020 Chin. Phys. B 29 117502

Fig. 1.

Supercell (2 × 2 × 2) model of pure (a) and doped CdS [(b)–(e)]. Magenta, cyan, and yellow are Cd, doping atoms, and S, respectively.

Fig. 2.

The volumes of each system after structural optimizations.

Fig. 3.

The E_F of each doping system.

Table 1.

The magnetic moment of each system and net magnetic moment of the TM atom. The minus sign denotes spin-down.

Fig. 4.

The partial electron density at CBM and the charge density differential distribution: (a) pure, (b) Ti₁, (c) Ti₂, (d) Ti₃, and (e) Ti₄.

Fig. 5.

The partial density of states (PDOS) for each system.

Fig. 6.

The total density of states (TDOS) and PDOS of the pure (a), Sc₂ (b), Ti₂ (c), V₂ (d), Cr₂ (e), and Mn₂ (f) structures.

Fig. 7.

Energy band structures of pure (a), Sc₂ (b), Ti₂ (c), V₂ (d), Cr₂ (e), and Mn₂ (f) structures. Red and blue indicates spin-up and spin-down, respectively.

Table 2.

Magnetic performance-related parameters. The star * means more than 1000.

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Influence of transition metals (Sc, Ti, V, Cr, and Mn) doping on magnetism of CdS

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