Skip navigation
Please use this identifier to cite or link to this item: https://libeldoc.bsuir.by/handle/123456789/13218
Title: Band gap calculation of bulk and monolayer transition metal dichalcogenides with new GVJ-2E approach within DFT framework
Authors: Gusakova, J.
Tay, B. K.
Wang, X.
Shiau, L. L.
Gusakov, V. E.
Borisenko, V. E.
Борисенко, В. Е.
Keywords: публикации ученых
nanostructures
dichalcogenides
DFT
Band gap calculation
Issue Date: 2017
Publisher: World Scientific, Singapore
Citation: Band gap calculation of bulk and monolayer transition metal dichalcogenides with new GVJ-2E approach within DFT framework / J. Gusakova [and other]. // Physics, Chemistry and Application of Nanostructures. - Singapore: World Scientific, 2017 - pp. 50 53.
Abstract: We have calculated fundamental band gaps for bulk and monolayer transition metal dichalcogenides (TMDs: MoS2, MoSe2, WS2, and WSe2) with recently proposed by us GVJ-2e method. The calculated band gaps are in a good agreement with experimental ones for both bulk and monolayer TMDs, having mean absolute error (MAE) of about 0.03 eV. The errors of GVJ-2e method are significantly smaller than those of other widely used ones such as GW (MAE 0.35 eV) and hybrid functional HSE (MAE 0.17 eV).
URI: https://libeldoc.bsuir.by/handle/123456789/13218
ISBN: 978-981-3224-52-0
Appears in Collections:Публикации в изданиях других стран

Files in This Item:
File Description SizeFormat 
Borisenko_Band.docx15,08 kBMicrosoft Word XMLView/Open
Show full item record


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.