In:
Key Engineering Materials, Trans Tech Publications, Ltd., Vol. 645-646 ( 2015-5), p. 15-20
Abstract:
The two-dimensional material MoS 2 has attracted a growing attention due to its potential applications in electronic devices in recent years [1,2,3], and the monolayer MoS 2 is a direct gap semiconductor with a band gap of 1.8eV [4]. In the existing studies, it has indicated that MoS 2 can get an available magnetism with doping transition metal atoms [5], and is expected to be a new generation of diluted magnetic semiconductor (DMS) [6,7] . Moreover, we found that Fe-doped MoS 2 could present a strong magnetism but a semimetal characteristic, losing its original semiconductor properties while obtaining magnetism. Therefore, it is necessary to explore some methods to make monolayer MoS 2 exhibit both magnetic and semiconductor properties. In this paper, we propose the method of N, Fe atoms co-doping to achieve this objective. The structural, electronic and magnetic properties of MoS 2 doped with transition metal Fe and VA atoms have been investigated by first principle calculations based on density functional theory. The 3×3×1 supercell of monolayer MoS 2 as a calculation model has been used. The result shows that pure MoS 2 has no magnetism, while Fe-doped MoS2 exhibits a good magnetism about 1.849μB but a semimetal characteristic. This is due to that Mo-4d, S-2p, Fe-3d states has a strong coupling around the Femi energy for the introduction of Fe atom, and the Femi energy only pass through the spin-up density of states. For the co-doping with VA atoms and Fe atoms, it is found that the magnetic moment of Fe-N, Fe-P and Fe-As co-doped MoS 2 is 0.956μB, 0.775μB, 0.782μB. Moreover, the Fe-N co-doped MoS 2 presents semiconductor characteristics, in contrast, Fe-P and Fe-As co-doped MoS 2 appear semimetal properties. It indicates that the semimetal characteristic of Fe-doped MoS 2 could change into indirect band gap semiconductor due to the introduction of N atom. The band gap is 0.2eV. Our study demonstrate that the method of Fe, N co-doping could make MoS 2 have good magnetic and also semiconductor properties at the same time.
Type of Medium:
Online Resource
ISSN:
1662-9795
DOI:
10.4028/www.scientific.net/KEM.645-646
DOI:
10.4028/www.scientific.net/KEM.645-646.15
Language:
Unknown
Publisher:
Trans Tech Publications, Ltd.
Publication Date:
2015
detail.hit.zdb_id:
2073306-9
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