Comparative Study on Magnetic Properties of Mn/C Codoped ZnS Nanotubes

Abstract

Abstract: Structural, electronic and magnetic properties of ZnS nanotubes (NTs) doped with Mn atoms are studied with first-principles calculations. Formation energies of doped NTs are smaller than that of the pristine, indicating that doing process is an exothermic reaction. Band gaps of doped NTs are narrower than that of the pristine. It indicates that Mn-doped ZnS NTs tends to adopt antiferromagnetic (AFM) configuration. To obtain room temperature ferromagnetism, we replaced a S atom by a C atom. Ferromagnetic (FM) states are lower in energy than AFM states by 0.454 eV. Such energy difference implies that room temperature ferromagnetism can be expected in the system.

Key words: codoping, nanotube, magnetic properties, density functional theory

CLC Number:

O469

CHEN Hongxia, HU Xiaoyan, ZHUANG Guoce. Comparative Study on Magnetic Properties of Mn/C Codoped ZnS Nanotubes[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2017, 34(2): 237-244.

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