Band engineering and charge separation in the Mo1−xWxS2/TiO2heterostructure by alloying: first principle prediction

RSC Advances ◽  
2015 ◽  
Vol 5 (36) ◽  
pp. 28460-28466 ◽  
Author(s):  
M. Faraji ◽  
M. Sabzali ◽  
S. Yousefzadeh ◽  
N. Sarikhani ◽  
A. Ziashahabi ◽  
...  
Keyword(s):  
Boundary Conditions ◽  
Ab Initio ◽  
Electronic Properties ◽  
Charge Separation ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
First Principle ◽  
Band Engineering

The composition dependent electronic properties of the Mo1−xWxS2monolayer deposited over a TiO2(110) substrate were investigated based onab initiodensity functional calculations by applying periodic boundary conditions.

Density functional studies of small silicon clusters adsorbed on graphene

RSC Advances ◽  
2015 ◽  
Vol 5 (48) ◽  
pp. 38680-38689 ◽  
Author(s):  
Yongliang Yong ◽  
Xiping Hao ◽  
Chao Li ◽  
Xiaohong Li ◽  
Tongwei Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Boundary Conditions ◽  
Electronic Properties ◽  
Density Functional ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
Silicon Clusters ◽  
Functional Theory ◽  
Functional Studies ◽  
Structural And Electronic Properties

The structural and electronic properties of small Sin clusters (n = 1–6, 10) adsorbed on graphene are studied by use of density functional theory within periodic boundary conditions.

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