Ab initio study of bilateral doping within the MoS2-NbS2 system
Viktoriya V. Ivanovskaya,
Alberto Zobelli,
Alexandre Gloter
et al.
Abstract:We present a systematic study on the stability and the structural and electronic properties of mixed molybdenum-niobium disulphides. Using density functional theory we investigate bilateral doping with up to 25 % of MoS2 (NbS2) by Nb (Mo) atoms, focusing on the precise arrangement of dopants within the host lattices. We find that over the whole range of considered concentrations, Nb doping of MoS2 occurs through a substitutional mechanism. For Mo in NbS2 both interstitial and substitutional doping can co-exist… Show more
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