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Electronic Band Structure of Transition Metal Dichalcogenides from Ab Initio and Slater–Koster Tight-Binding Model

AuthorsSilva-Guillén, José Ángel; San-José, Pablo ; Roldán, Rafael
Issue Date1-Oct-2016
PublisherMultidisciplinary Digital Publishing Institute
CitationApplied Sciences 6(10): 284 (2016)
AbstractSemiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model is highly useful for the calculation of many physical properties, for which first principle calculations are more demanding in computational terms when having a large number of atoms. Here, we present a set of Slater–Koster parameters for a tight-binding model that accurately reproduce the structure and the orbital character of the valence and conduction bands of single layer <i>MX</i><inline-formula> <math display="inline"> <semantics> <msub> <mrow></mrow> <mn>2</mn> </msub> </semantics> </math> </inline-formula>, where <inline-formula> <math display="inline"> <semantics> <mrow> <mi>M</mi> <mo>=</mo> </mrow> </semantics> </math> </inline-formula> Mo, W and <inline-formula> <math display="inline"> <semantics> <mrow> <mi>X</mi> <mo>=</mo> </mrow> </semantics> </math> </inline-formula> S, Se. The fit of the analytical tight-binding Hamiltonian is done based on band structure from ab initio calculations. The model is used to calculate the optical conductivity of the different compounds from the Kubo formula.
Identifiersdoi: 10.3390/app6100284
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