scholarly journals Theoretical investigation of the vertical dielectric screening dependence on defects for few-layered van der Waals materials

RSC Advances ◽  
2019 ◽  
Vol 9 (69) ◽  
pp. 40309-40315 ◽  
Author(s):  
Amit Singh ◽  
Seunghan Lee ◽  
Hyeonhu Bae ◽  
Jahyun Koo ◽  
Li Yang ◽  
...  
Keyword(s):  
Dielectric Properties ◽  
Theoretical Investigation ◽  
Van Der Waals ◽  
First Principle ◽  
First Principle Calculations ◽  
Dielectric Screening ◽  
Van Der Waals Materials

First-principle calculations were employed to analyze the effects induced by vacancies of molybdenum (Mo) and sulfur (S) on the dielectric properties of few-layered MoS2.

Electronic and dielectric properties of silicene functionalized with monomers, dimers and trimers of B, C and N atoms

RSC Advances ◽  
2014 ◽  
Vol 4 (60) ◽  
pp. 31700-31705 ◽  
Author(s):  
Brij Mohan ◽  
Ashok Kumar ◽  
P. K. Ahluwalia
Keyword(s):  
Dielectric Properties ◽  
Band Gap ◽  
First Principle ◽  
First Principle Calculations ◽  
Gap Opening ◽  
C And N

First principle calculations have been performed to study the geometric, electronic and dielectric properties of low-buckled silicene with the adsorption of monomers, dimers and trimers of B, C and N atoms. A band gap opening has been achieved for all the C adsorbates, homo dimers of B and N, the hetero N–B dimer and the B–C–N trimer on silicene.

Computational discovery of PtS2/GaSe van der Waals heterostructure for solar energy applications

2021 ◽  
Author(s):  
Rui Xiong ◽  
Rong Hu ◽  
Yinggan Zhang ◽  
Xuhui Yang ◽  
Peng Lin ◽  
...  
Keyword(s):  
Solar Energy ◽  
Van Der Waals ◽  
First Principle ◽  
Energy Applications ◽  
First Principle Calculations ◽  
Van Der Waals Heterostructure ◽  
Computational Discovery

2D van der Waals (vdW) heterostructures as potential materials for solar energy-related applications have been brought to the forefront for researchers. Here, by employing first-principle calculations, we proposed that PtS2/GaSe...

Electronic Structure Analyses of BN in Cubic and Hexagonal Phases

2011 ◽  
Vol 268-270 ◽  
pp. 1-3
Author(s):  
Ting Zhang ◽  
Ming He ◽  
Tao Chen ◽  
Guang Chang Wang
Keyword(s):  
Electronic Structure ◽  
Dielectric Properties ◽  
Plane Wave ◽  
Band Gap ◽  
Energy Band ◽  
First Principle ◽  
Energy Band Gap ◽  
First Principle Calculations ◽  
Two Phases ◽  
Valence Band Width

First principle calculations are performed on the structure, energy band gap, and dielectric properties of wurtzite and hexagonal BN by using a plane-wave pseudopotential method. It is found thath-BN has much narrower VB (valence band ) width and much sharper band edge than those ofw-BN. And the N 2sstates of the two phases of BN are dominant below 30.03 eV and the N 2pstates are dominant in the range between −20.62 and 20.32 eV.

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