New Insights into the Band-Gap Narrowing of (N, P)-Codoped TiO2 from Hybrid Density Functional Theory Calculations

ChemPhysChem ◽  
2011 ◽  
Vol 12 (14) ◽  
pp. 2604-2608 ◽  
Author(s):  
Run Long ◽  
Niall J. English
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Codoped Tio2 ◽  
Band Gap Narrowing ◽  
Hybrid Density Functional

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.

scholarly journals Elucidating the fundamental forces in protein crystal formation: the case of crambin

2016 ◽  
Vol 7 (2) ◽  
pp. 1496-1507 ◽  
Author(s):  
Massimo Delle Piane ◽  
Marta Corno ◽  
Roberto Orlando ◽  
Roberto Dovesi ◽  
Piero Ugliengo
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Protein Crystal ◽  
Test Case ◽  
Crystal Formation ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Fundamental Forces ◽  
Hybrid Density Functional

This study demonstrates the feasibility of periodic all-electron hybrid density functional theory calculations in the description of protein crystals, using crambin as a test case.

scholarly journals Band gap narrowing in nitrogen-doped La2Ti2O7 predicted by density-functional theory calculations

2015 ◽  
Vol 17 (14) ◽  
pp. 8994-9000 ◽  
Author(s):  
Junying Zhang ◽  
Wenqiang Dang ◽  
Zhimin Ao ◽  
Scott K. Cushing ◽  
Nianqiang Wu
Keyword(s):  
Density Functional Theory ◽  
Photocatalytic Activity ◽  
Band Gap ◽  
Density Functional ◽  
Energy State ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Band Gap Narrowing ◽  
Visible Light Photocatalytic

NS co-existing with VO in La2Ti2O7 narrows the band gap and removes the localized energy state, leading to a strong visible light photocatalytic activity and enhancement of the UV performance.

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