The possible formation of a magnetic FeS2 phase in the two-dimensional MoS2 matrix

被引：1

作者：

Antipina, L. Yu. ^{[1
,2
,3
]}

Kvashnin, A. G. ^{[1
,4
]}

Sorokin, P. B. ^{[1
,2
,5
]}

Chernozatonskii, L. A. ^{[1
]}

机构：

[1] Russian Acad Sci, Emanuel Inst Biochem Phys, 4 Kosigin St, Moscow 119334, Russia

[2] Technol Inst Superhard & Novel Carbon Mat, 7a Centralnaya St, Moscow 142190, Russia

[3] Moscow Inst Phys & Technol, 9 Inst Per, Dolgoprudnyi 141700, Moscow Region, Russia

[4] Skolkovo Inst Sci & Technol Skoltech, 3 Nobel St, Moscow 143026, Russia

[5] Natl Univ Sci & Technol MISiS, 4 Leninskiy Prospekt, Moscow 119049, Russia

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2016年 / 18卷 / 38期

基金：

俄罗斯科学基金会;

关键词：

CRYSTAL-STRUCTURE PREDICTION; TRANSITION-METAL DICHALCOGENIDES; AB-INITIO; HETEROSTRUCTURES; GRAPHENE; INTERFACE; USPEX;

D O I：

10.1039/c6cp05065d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The possibility of a FeS2 phase formation in the 2D MoS2 structure was investigated by an ab initio DFT approach. Various concentrations of FeS2 in MoS2 have been analyzed, and it is shown that the energy favorable structures of the Mo1-xFexS2 composition are in-plane hybrid phases, FeS2 and MoS2 domains. After increasing the Fe/Mo concentration ratio up to 0.68, a complete transformation of the whole structure is predicted. We have found that the introduction of only a small amount of Fe atoms leads to a change in the electronic and magnetic properties of the film. An increase of the FeS2 nucleus size leads to the nearly monotonous increase of the magnetic moment governed by the exponential law.

引用

页码：26956 / 26959

页数：4

共 29 条

[1] Stable, Single-Layer MX2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure
Ataca, C.
Sahin, H.
Ciraci, S.
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (16) : 8983 - 8999
[2] Coherent Atomic and Electronic Heterostructures of Single-Layer MoS2
Eda, Goki
Fujita, Takeshi
Yamaguchi, Hisato
Voiry, Damien
Chen, Mingwei
Chhowalla, Manish
[J]. ACS NANO, 2012, 6 (08) : 7311 - 7317
[3] The rise of graphene
Geim, A. K.
Novoselov, K. S.
[J]. NATURE MATERIALS, 2007, 6 (03) : 183 - 191
[4] USPEX - Evolutionary crystal structure prediction
Glass, Colin W.
Oganov, Artem R.
Hansen, Nikolaus
[J]. COMPUTER PHYSICS COMMUNICATIONS, 2006, 175 (11-12) : 713 - 720
[5] Gong YJ, 2014, NAT MATER, V13, P1135, DOI [10.1038/NMAT4091, 10.1038/nmat4091]
[6] Haynes W.M., 2016, CRC Handbook of Chemistry and Physics: A Ready-Reference Book of Chemical and Physical Data, V97th, p2016th
[7] INHOMOGENEOUS ELECTRON-GAS
RAJAGOPAL, AK
CALLAWAY, J
[J]. PHYSICAL REVIEW B, 1973, 7 (05) : 1912 - 1919
[8] Systematic ab initio study of the electronic and magnetic properties of different pure and mixed iron systems
Izquierdo, J
Vega, A
Balbás, LC
Sánchez-Portal, D
Junquera, J
Artacho, E
Soler, JM
Ordejón, P
[J]. PHYSICAL REVIEW B, 2000, 61 (20) : 13639 - 13646
[9] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS
KOHN, W
SHAM, LJ
[J]. PHYSICAL REVIEW, 1965, 140 (4A): : 1133 - &
[10] AB-INITIO MOLECULAR-DYNAMICS SIMULATION OF THE LIQUID-METAL AMORPHOUS-SEMICONDUCTOR TRANSITION IN GERMANIUM
KRESSE, G
HAFNER, J
[J]. PHYSICAL REVIEW B, 1994, 49 (20): : 14251 - 14269

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