scholarly journals Zero-point motion and direct-indirect band-gap crossover in layered transition-metal dichalcogenides

2018 ◽  
Vol 98 (19) ◽  
Author(s):  
Luciano Ortenzi ◽  
Luciano Pietronero ◽  
Emmanuele Cappelluti
Keyword(s):  
Transition Metal ◽  
Band Gap ◽  
Transition Metal Dichalcogenides ◽  
Zero Point ◽  
Point Motion ◽  
Metal Dichalcogenides ◽  
Layered Transition Metal ◽  
Indirect Band Gap

scholarly journals Role of Defects on Electronic Properties in Various Mono Layer Transition Metal Dichalcogenides

2021 ◽  
Author(s):  
Ravinder Pawar
Keyword(s):  
Transition Metal ◽  
Band Gap ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Impurity Band ◽  
Vital Role ◽  
Layer Transition ◽  
Vacancy Defects ◽  
Metal Dichalcogenides ◽  
Indirect Band Gap

The chalcogen vacancy defects in various transition metal dichalcogenides (TMDCs) have been studied using density functional theory (DFT) calculation. Results reveal that (i) the dissociation energy value depends on both nature of chalcogen and transition metal, (ii) the work function depends marginally on the single or double vacancies, (iii) the defect transforms direct band gap to indirect band gap materials (i.e. the pristine materials show KVKC transition whereas defective materials show ΓVKC) and (iii) the d-orbital of the transition metal plays a vital role in the formation of impurity band.

Doping of rhenium disulfide monolayers: a systematic first principles study

2014 ◽  
Vol 16 (31) ◽  
pp. 16771-16779 ◽  
Author(s):  
Deniz Çakır ◽  
Hasan Sahin ◽  
François M. Peeters
Keyword(s):  
Transition Metal ◽  
Band Gap ◽  
First Principles ◽  
Transition Metal Dichalcogenides ◽  
The Other ◽  
First Principles Study ◽  
Metal Dichalcogenides ◽  
Indirect Band Gap

The absence of a direct-to-indirect band gap transition in ReS2 when going from the monolayer to bulk makes it special among the other semiconducting transition metal dichalcogenides.

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