scholarly journals Visible region absorption in TMDs/phosphorene heterostructures for use in solar energy conversion applications

RSC Advances ◽  
2020 ◽  
Vol 10 (53) ◽  
pp. 31730-31739
Author(s):  
Ashraf Maniyar ◽  
Sudhanshu Choudhary
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Solar Energy ◽  
Energy Conversion ◽  
Density Functional ◽  
Visible Region ◽  
Solar Energy Conversion ◽  
Transition Metal Dichalcogenide ◽  
Functional Theory ◽  
Black Phosphorene

Heterostructures of pristine black phosphorene (P) with transition metal dichalcogenide (TMD) monolayers of MoS2, MoSe2, MoTe2, WS2, and WSe2 are investigated using density functional theory based simulations.

Bandgap bowing in Ta-W-O system for efficient solar energy conversion: Insights from density functional theory and X-ray diffraction

2013 ◽  
Vol 103 (13) ◽  
pp. 133905 ◽  
Author(s):  
Ramy Nashed ◽  
Faisal M. Alamgir ◽  
Seung Soon Jang ◽  
Yehea Ismail ◽  
Mostafa A. El-Sayed ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Energy ◽  
Energy Conversion ◽  
Density Functional ◽  
Solar Energy Conversion ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

scholarly journals Excited States Calculations of MoS2@ZnO and WS2@ZnO Two-Dimensional Nanocomposites for Water-Splitting Applications

Energies ◽  
2021 ◽  
Vol 15 (1) ◽  
pp. 150
Author(s):  
Yin-Pai Lin ◽  
Boris Polyakov ◽  
Edgars Butanovs ◽  
Aleksandr A. Popov ◽  
Maksim Sokolov ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Water Splitting ◽  
Excited States ◽  
Density Functional ◽  
Visible Region ◽  
Transition Metal Dichalcogenide ◽  
Two Dimensional ◽  
Functional Theory ◽  
Exchange Correlation

Transition metal dichalcogenide (TMD) MoS2 and WS2 monolayers (MLs) deposited atop of crystalline zinc oxide (ZnO) and graphene-like ZnO (g-ZnO) substrates have been investigated by means of density functional theory (DFT) using PBE and GLLBSC exchange-correlation functionals. In this work, the electronic structure and optical properties of studied hybrid nanomaterials are described in view of the influence of ZnO substrates thickness on the MoS2@ZnO and WS2@ZnO two-dimensional (2D) nanocomposites. The thicker ZnO substrate not only triggers the decrease of the imaginary part of dielectric function relatively to more thinner g-ZnO but also results in the less accumulated charge density in the vicinity of the Mo and W atoms at the conduction band minimum. Based on the results of our calculations, we predict that MoS2 and WS2 monolayers placed at g-ZnO substrate yield essential enhancement of the photoabsorption in the visible region of solar spectra and, thus, can be used as a promising catalyst for photo-driven water splitting applications.

Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

2021 ◽  
Vol 197 ◽  
pp. 110613
Author(s):  
Ijeoma Cynthia Onyia ◽  
Stella Ogochukwu Ezeonu ◽  
Dmitri Bessarabov ◽  
Kingsley Onyebuchi Obodo
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Doped

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.

scholarly journals Probing the activity of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3174-3182
Author(s):  
Siwei Yang ◽  
Chaoyu Zhao ◽  
Ruxin Qu ◽  
Yaxuan Cheng ◽  
Huiling Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Co Doped

In this study, a novel type oxygen reduction reaction (ORR) electrocatalyst is explored using density functional theory (DFT); the catalyst consists of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni).

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