Hybrid density functional theory insight into the stability and microscopic properties of Bi-doped LiNbO3 : Lone electron pair effect

2017 ◽  
Vol 96 (11) ◽  
Author(s):  
Lili Li ◽  
Yanlu Li ◽  
Xian Zhao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Lone Electron Pair ◽  
Electron Pair ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
The Stability ◽  
Hybrid Density Functional ◽  
Insight Into

scholarly journals Enhanced electrical properties of antimony doped tin oxide thin films deposited via aerosol assisted chemical vapour deposition

2018 ◽  
Vol 6 (27) ◽  
pp. 7257-7266 ◽  
Author(s):  
Sapna D. Ponja ◽  
Benjamin A. D. Williamson ◽  
Sanjayan Sathasivam ◽  
David O. Scanlon ◽  
Ivan P. Parkin ◽  
...  
Keyword(s):  
Thin Films ◽  
Density Functional Theory ◽  
Tin Oxide ◽  
Density Functional ◽  
Vapour Deposition ◽  
Chemical Vapour ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Hybrid Density Functional ◽  
Insight Into

A scalable CVD route to SnO2 : Sb thin films that show resistivity as low as 4.7 × 10−4 Ω cm and a corresponding sheet resistance of 9 Ω sq−1. Theoritical insight into the defect chemistry is provided by ab initio hybrid density functional theory.

Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures

2019 ◽  
Vol 21 (34) ◽  
pp. 18612-18621 ◽  
Author(s):  
M. Idrees ◽  
H. U. Din ◽  
R. Ali ◽  
G. Rehman ◽  
T. Hussain ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cell ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Hybrid Density Functional Theory ◽  
Van Der Waals Heterostructures ◽  
Functional Theory ◽  
Hybrid Density Functional

Janus monolayers and their van der Waals heterostuctures are investigated by hybrid density functional theory calculations.

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