Ab initio study of bilateral doping within the MoS2-NbS2 system

被引：104

作者：

Ivanovskaya, Viktoria V. ^{[1
,2
]}

Zobelli, Alberto ^{[1
,3
]}

Gloter, Alexandre ^{[1
]}

Brun, Nathalie ^{[1
]}

Serin, Virginie ^{[4
]}

Colliex, Christian ^{[1
]}

机构：

[1] Univ Paris 11, CNRS, UMR 8502, Phys Solides Lab, F-91405 Orsay, France

[2] Russian Acad Sci, Ural Div, Inst Solid State Chem, Ekaterinburg 620041, Russia

[3] Ecole Polytech, Solides Irradies Lab, UMR 7642, CNRS CEA DSM, F-91128 Palaiseau, France

[4] CEMES CNRS, F-94347 Toulouse 4, France

来源：

PHYSICAL REVIEW B | 2008年 / 78卷 / 13期

关键词：

D O I：

10.1103/PhysRevB.78.134104

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a systematic study on the stability and the structural and electronic properties of mixed molybdenum-niobium disulphides. Using density-functional theory we investigate bilateral doping with up to 25% of MoS2 (NbS2) by Nb (Mo) atoms focusing on the precise arrangement of dopants within the host lattices. We find that over the whole range of considered concentrations, Nb doping of MoS2 occurs through a substitutional mechanism. For Mo in NbS2 both interstitial and substitutional dopings can coexist depending upon the particular synthesis conditions. The analysis of the structural and electronic modifications of the perfect bulk systems due to the doping is presented. We show that substitutional Nb atoms introduce electron holes to the MoS2 leading to a semiconductor-metal transition. On the other hand, the Mo doping of NbS2 does not alter the metallic behavior of the initial system. The results of the present study are compared with available experimental data on mixed MoS2-NbS2 (bulk and nanoparticles).

引用

页数：7

共 38 条

[1] Band structure of MoS2, MoSe2, and α-MoTe2:: Angle-resolved photoelectron spectroscopy and ab initio calculations -: art. no. 235305 [J].