On electronic structure and geometry of MoX2 (X = S, Se, Te) and black phosphorus by ab initio Simulation with various van der waals corrections

Yi Chia Tsai, Yiming Li

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

2 Scopus citations

Abstract

To get an accurate prediction of the geometry and electronic structure of two-dimensional materials, the use of functionals for the exchange-correlation and the van der Waals corrections are consequential. We present a more rigorous simulation procedure by adopting different exchange-correlation functionals for geometry relaxation and electronic structure calculation. As the results, by using Perdew-Burke-Ernzerhof (PBE) functional, the geometry and the bandgap of the bulk transition metals dichalcogenides can be satisfied in comparison with the experimental measurement. It should, however, incorporate the Heyd-Scuseria-Ernzerhof (HSE06) functional and DFT-D2 van der Waals correction at the same time to reproduce a close geometry and bandgap of bulk black phosphorus (BP). A large cell calculation for BP, such as contact engineering and doping engineering, can thus take the advantage of accuracy while remains time efficiency.

Original languageEnglish
Title of host publication2017 International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2017
PublisherInstitute of Electrical and Electronics Engineers Inc.
Pages169-172
Number of pages4
ISBN (Electronic)9784863486102
DOIs
StatePublished - 25 Oct 2017
Event2017 International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2017 - Kamakura, Japan
Duration: 7 Sep 20179 Sep 2017

Publication series

NameInternational Conference on Simulation of Semiconductor Processes and Devices, SISPAD
Volume2017-September

Conference

Conference2017 International Conference on Simulation of Semiconductor Processes and Devices, SISPAD 2017
CountryJapan
CityKamakura
Period7/09/179/09/17

Keywords

  • density functional theory
  • exchange-correlation functionals
  • two-dimensional material
  • Vander Waals

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