Crystal structure, vibrational spectra, optical properties and density functional theory approach of a picrate salt based on substituted triphenylphosphinium

2019 ◽  
Vol 1180 ◽  
pp. 163-169 ◽  
Author(s):  
Ting Li ◽  
Zhi-Hao Gan ◽  
Cai-Hong Liu ◽  
Jia-Rong Zhou ◽  
Xiao-Ping Liu ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Optical Properties ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Theory Approach ◽  
Functional Theory

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.

Effective masses, electronic and optical properties of (111)-layered B-site deficient hexagonal perovskite Ba5M4O15 (M = Ta, Nb): a DFT study using HSE06

RSC Advances ◽  
2016 ◽  
Vol 6 (66) ◽  
pp. 61150-61161 ◽  
Author(s):  
Ehsan Zahedi ◽  
Mirabbos Hojamberdiev ◽  
Maged F. Bekheet
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Uv Light ◽  
Dft Study ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Effective Masses

Density functional theory has been used to investigate crystal structure, effective masses, electronic and optical properties of (111)-layered B-site deficient hexagonal perovskite Ba5M4O15 (M = Ta, Nb) as UV-light-responsive photocatalysts.

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