Theoretical Insights into the Limitation of Photocatalytic Overall Water Splitting Performance of VIA Group Elements Doped Polymeric Carbon Nitride: A Density Functional Theory Calculation Predicting Solar‐to‐Hydrogen Efficiency

Solar RRL ◽  
2021 ◽  
pp. 2000630
Author(s):  
Yiqing Wang ◽  
Daming Zhao ◽  
Hao Deng ◽  
Mingtao Li ◽  
Jie Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
Density Functional ◽  
Carbon Nitride ◽  
Density Functional Theory Calculation ◽  
Functional Theory ◽  
Overall Water Splitting ◽  
Polymeric Carbon ◽  
Theory Calculation

Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

2021 ◽  
Vol 9 (12) ◽  
pp. 4316-4321
Author(s):  
L.-B. Meng ◽  
S. Ni ◽  
Z. M. Zhang ◽  
S. K. He ◽  
W. M. Zhou
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Dirac Cone ◽  
Functional Theory ◽  
Theory Calculation

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

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