2024-03-29T13:06:13Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/1421182019-07-11T09:23:40Zcom_10261_89com_10261_3col_10261_342
2017-01-04T08:51:40Z
urn:hdl:10261/142118
Electronic Band Structure of Transition Metal Dichalcogenides from Ab Initio and Slater–Koster Tight-Binding Model
Silva-Guillén, José Ángel
San-José, Pablo
Roldán, Rafael
Ministerio de Economía y Competitividad (España)
Consejo Superior de Investigaciones Científicas (España)
European Commission
Semiconducting 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 MX 2 , where M= Mo, W and X= 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.
2017-01-04T08:51:40Z
2017-01-04T08:51:40Z
2016-10-01
2017-01-04T08:51:40Z
artículo
Applied Sciences 6(10): 284 (2016)
http://hdl.handle.net/10261/142118
10.3390/app6100284
http://dx.doi.org/10.13039/501100003329
http://dx.doi.org/10.13039/501100003339
http://dx.doi.org/10.13039/501100000780
http://dx.doi.org/10.3390/app6100284
info:eu-repo/grantAgreement/EC/FP7/290846
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2015-65706-P
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2014-58445-JIN
openAccess
Multidisciplinary Digital Publishing Institute