The nature of photogenerated charge separation among different crystal facets of BiVO4studied by density functional theory

2015 ◽  
Vol 17 (36) ◽  
pp. 23503-23510 ◽  
Author(s):  
Taifeng Liu ◽  
Xin Zhou ◽  
Michel Dupuis ◽  
Can Li
Keyword(s):  
Density Functional Theory ◽  
Charge Separation ◽  
Density Functional ◽  
Functional Theory ◽  
Hole Transfer ◽  
Crystal Axis ◽  
Photogenerated Charge Separation

Electron and hole transfer paths along the crystal axis [hkl] and the corresponding facet (hkl).

scholarly journals Influence of nonmetal dopants on charge separation of graphitic carbon nitride by time-dependent density functional theory

2020 ◽  
Vol 22 (2) ◽  
pp. 647-657 ◽  
Author(s):  
Tzu-Jen Lin ◽  
Cheng-chau Chiu
Keyword(s):  
Density Functional Theory ◽  
Charge Separation ◽  
Density Functional ◽  
Carbon Nitride ◽  
Function Analysis ◽  
Time Dependent ◽  
Separation Performance ◽  
Functional Theory ◽  
Wave Function Analysis ◽  
Dependent Density

We examined the charge separation performance of phosphorus-, oxygen-, and sulfur-doped g-C3N4 by using time dependent density functional theory and wave function analysis.

A Density Functional Theory Study on the Hole Transfer in Fullerene Hydride C60H2

2008 ◽  
Vol 47 (2) ◽  
pp. 1089-1093 ◽  
Author(s):  
Ken Tokunaga ◽  
Shigekazu Ohmori ◽  
Hiroshi Kawabata ◽  
Kazumi Matsushige
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Hole Transfer

Charge Separation in the Hybrid CdSe Nanocrystal–Organic Interface: Role of the Ligands Studied by Ultrafast Spectroscopy and Density Functional Theory

2013 ◽  
Vol 117 (11) ◽  
pp. 5969-5974 ◽  
Author(s):  
Tersilla Virgili ◽  
Arrigo Calzolari ◽  
Inmaculada Suárez López ◽  
Barbara Vercelli ◽  
Gianni Zotti ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Separation ◽  
Density Functional ◽  
Ultrafast Spectroscopy ◽  
Functional Theory

Combined density functional theory and Landauer approach for hole transfer in DNA along classical molecular dynamics trajectories

2009 ◽  
Vol 130 (21) ◽  
pp. 215104 ◽  
Author(s):  
P. Benjamin Woiczikowski ◽  
Tomáš Kubař ◽  
Rafael Gutiérrez ◽  
Rodrigo A. Caetano ◽  
Gianaurelio Cuniberti ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Hole Transfer ◽  
Classical Molecular Dynamics

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

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