scholarly journals Charging energy and barrier height of pentacene on Au(111): A local-orbital hybrid-functional density functional theory approach

2011 ◽  
Vol 135 (8) ◽  
pp. 084702 ◽  
Author(s):  
B. Pieczyrak ◽  
E. Abad ◽  
F. Flores ◽  
J. Ortega
Keyword(s):  
Density Functional Theory ◽  
Barrier Height ◽  
Density Functional ◽  
Theory Approach ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Functional Density ◽  
Charging Energy

Cationic and anionic vacancies on the NiO(100) surface: DFT+U and hybrid functional density functional theory calculations

2007 ◽  
Vol 127 (17) ◽  
pp. 174711 ◽  
Author(s):  
Anna Maria Ferrari ◽  
Cesare Pisani ◽  
Fabrizio Cinquini ◽  
Livia Giordano ◽  
Gianfranco Pacchioni
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Functional Density

scholarly journals Tuning the optoelectronic properties of hematite with rhodium doping for photoelectrochemical water splitting using density functional theory approach

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Abdur Rauf ◽  
Muhammad Adil ◽  
Shabeer Ahmad Mian ◽  
Gul Rahman ◽  
Ejaz Ahmed ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Optical Absorption ◽  
Water Splitting ◽  
Density Functional ◽  
Formation Energy ◽  
Visible Region ◽  
Photoelectrochemical Water Splitting ◽  
Theory Approach ◽  
Functional Theory

AbstractHematite (Fe2O3) is one of the best candidates for photoelectrochemical water splitting due to its abundance and suitable bandgap. However, its efficiency is mostly impeded due to the intrinsically low conductivity and poor light absorption. In this study, we targeted this intrinsic behavior to investigate the thermodynamic stability, photoconductivity and optical properties of rhodium doped hematite using density functional theory. The calculated formation energy of pristine and rhodium doped hematite was − 4.47 eV and − 5.34 eV respectively, suggesting that the doped material is thermodynamically more stable. The DFT results established that the bandgap of doped hematite narrowed down to the lower edge (1.61 eV) in the visible region which enhanced the optical absorption and photoconductivity of the material. Moreover, doped hematite has the ability to absorb a broad spectrum (250–800) nm. The enhanced optical absorption boosted the photocurrent and incident photon to current efficiency. The calculated results also showed that the incorporation of rhodium in hematite induced a redshift in optical properties.

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