Computational predictions of electronic properties of graphene with defects, adsorbed transition metal-oxides and water using density functional theory

2019 ◽  
Vol 467-468 ◽  
pp. 760-772 ◽  
Author(s):  
Sanju Gupta ◽  
Nicholas Dimakis
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Oxides ◽  
Electronic Properties ◽  
Transition Metal Oxides ◽  
Density Functional ◽  
Functional Theory ◽  
Computational Predictions

scholarly journals Tuning the electronic properties of transition-metal trichalcogenides via tensile strain

Nanoscale ◽  
2015 ◽  
Vol 7 (37) ◽  
pp. 15385-15391 ◽  
Author(s):  
Ming Li ◽  
Jun Dai ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Tensile Strain ◽  
Two Dimensional ◽  
Functional Theory ◽  
Comprehensive Study

A comprehensive study of the effect of tensile strain (ε = 0% to 8%) on the electronic structures of two-dimensional (2D) transition-metal trichalcogenide (TMTC) monolayers MX3 (M = Ti, Zr, Hf, Nb; X = S, Se Te) is performed on the basis of density functional theory (DFT) computation.

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