Band structure tunability in MoS2 under interlayer compression: A DFT and GW study

被引:49
作者
Espejo, C. [1 ,2 ]
Rangel, T. [3 ]
Romero, A. H. [4 ,5 ,6 ]
Gonze, X. [3 ,7 ]
Rignanese, G. -M. [3 ,7 ]
机构
[1] Ctr Invest Estudios Avanzados IPN CINVESTAV, Programa Nanociencias & Nanotecnol, Queretaro 76230, Mexico
[2] Univ Bogot Jorge Tadeo Lozano, Dept Ciencias Basicas, Bogota, Distrito Capita, Colombia
[3] Catholic Univ Louvain, Inst Condensed Matter & Nanosci IMCN, NAPS, B-1348 Louvain, Belgium
[4] W Virginia Univ, Dept Phys, Morgantown, WV 26506 USA
[5] Max Planck Inst Microstruct Phys, D-06120 Halle, Germany
[6] Unidad Queretaro, CINVESTAV, Queretaro 76230, Mexico
[7] Belgium & European Theoret Spect Facil, Louvain, Belgium
关键词
DER-WAALS INTERACTIONS; GENERALIZED GRADIENT APPROXIMATION; DENSITY-FUNCTIONAL THEORY; ELECTRONIC-PROPERTIES; GRAPHENE;
D O I
10.1103/PhysRevB.87.245114
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The electronic band structures of MoS2 monolayer and 2H1 bulk polytype are studied within density-functional theory (DFT) and many-body perturbation theory (GW approximation). Interlayer van der Waals (vdW) interactions, responsible for bulk binding, are calculated with the postprocessing Wannier functions method. From both fat bands and Wannier functions analysis, it is shown that the transition from a direct band gap in the monolayer to an indirect band gap in bilayer or bulk systems is triggered by medium-to short-range electronic interactions between adjacent layers, which arise at the equilibrium interlayer distance determined by the balance between vdW attraction and exchange repulsion. The semiconductor-to-semimetal (S-SM) transition is found from both theoretical methods: around c = 10.7 angstrom and c = 9.9 angstrom for DFT and GW, respectively. A metallic transition is also observed for the interlayer distance c = 9.7 angstrom. Dirac conelike band structures and linear bands near Fermi level are found for shorter c lattice parameter values. The VdW correction to total energy was used to estimate the pressure at which S-SM transition takes place from a fitting to a model equation of state.
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页数:8
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