Toward a realistic description of multilayer black phosphorus: From GW approximation to large-scale tight-binding simulations

By A. Rudenko, Shengjun Yuan, M. Katsnelson. 2015

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Weprovideatight-bindingmodelparametrizationforblackphosphorus(BP)withanarbitrarynumberoflayers. The model is derived from partially self-consistent GW0 approach, where the screened Coulomb interaction W0 is calculated within the random phase approximation on the basis of density functional theory. We thoroughly validate the model by performing a series of benchmark calculations, and determine the limits of its applicability. TheapplicationofthemodeltothecalculationsofelectronicandopticalpropertiesofmultilayerBPdemonstrates good quantitative agreement with ab initio results in a wide energy range. We also show that the proposed model can be easily extended for the case of external fields, yielding the results consistent with those obtained from first principles. The model is expected to be suitable for a variety of realistic problems related to the electronic properties of multilayer BP including different kinds of disorder, external fields, and many-body effects.

Subfields: Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/a634b01d4b7cf2e71e6a3e0956b5eee998751369