Efficient charge separation and visible-light response in bilayer HfS2-based van der Waals heterostructures

In this work, we employ hybrid density functional theory to investigate HfS2-based van der Waals (vdW) heterojunctions for highly efficient photovoltaic and photocatalytic applications.

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Hybrid Density Functional Theory Study on Structural and Optoelectronic Properties of ZnSe1–xTex for the Photocatalytic Applications

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c03670 ◽

2021 ◽

Author(s):

Sajjad Hussain ◽

Lingju Guo ◽

Tao He

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Optoelectronic Properties ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structural And Optoelectronic Properties ◽

Hybrid Density Functional ◽

Photocatalytic Applications

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Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures

Physical Chemistry Chemical Physics ◽

10.1039/c9cp02648g ◽

2019 ◽

Vol 21 (34) ◽

pp. 18612-18621 ◽

Cited By ~ 34

Author(s):

M. Idrees ◽

H. U. Din ◽

R. Ali ◽

G. Rehman ◽

T. Hussain ◽

...

Keyword(s):

Density Functional Theory ◽

Solar Cell ◽

Density Functional ◽

Van Der Waals ◽

Density Functional Theory Calculations ◽

Hybrid Density Functional Theory ◽

Van Der Waals Heterostructures ◽

Functional Theory ◽

Hybrid Density Functional

Janus monolayers and their van der Waals heterostuctures are investigated by hybrid density functional theory calculations.

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A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory

Molecular Physics ◽

10.1080/00268976.2015.1059959 ◽

2015 ◽

Vol 113 (17-18) ◽

pp. 2842-2854 ◽

Cited By ~ 24

Author(s):

Arindam Bankura ◽

Biswajit Santra ◽

Robert A. DiStasio ◽

Charles W. Swartz ◽

Michael L. Klein ◽

...

Keyword(s):

Density Functional Theory ◽

Systematic Study ◽

Density Functional ◽

Van Der Waals ◽

Chloride Ion ◽

Ion Solvation ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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Performance of dispersion-corrected double hybrid density functional theory: A computational study of OCS-hydrocarbon van der Waals complexes

The Journal of Chemical Physics ◽

10.1063/1.4802247 ◽

2013 ◽

Vol 138 (16) ◽

pp. 164319 ◽

Cited By ~ 14

Author(s):

Srimanta Pakhira ◽

Kaushik Sen ◽

Chandan Sahu ◽

Abhijit K. Das

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Computational Study ◽

Van Der Waals ◽

Van Der Waals Complexes ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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Two-dimensional g-C3N4/Ti2CO2 heterostructure as a direct Z-scheme photocatalyst for water splitting: A hybrid density functional theory investigation

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2021.114872 ◽

2021 ◽

pp. 114872

Author(s):

X. Liu ◽

W. Kang ◽

L. Qi ◽

J. Zhao ◽

Y. Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Water Splitting ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Two Dimensional ◽

Functional Theory ◽

Hybrid Density Functional

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Activity of faujasite supported gold monomer towards water gas shift reaction: hybrid density functional theory/molecular mechanics approach

RSC Advances ◽

10.1039/c5ra13962g ◽

2015 ◽

Vol 5 (96) ◽

pp. 78864-78873 ◽

Cited By ~ 1

Author(s):

Subhi Baishya ◽

Ramesh Ch. Deka

Keyword(s):

Density Functional ◽

Water Gas Shift ◽

Hybrid Density Functional Theory ◽

Water Gas Shift Reaction ◽

Functional Theory ◽

Cationic Monomer ◽

Shift Reaction ◽

Supported Gold ◽

Water Gas ◽

Hybrid Density Functional

Neutral gold monomer supported on faujasite (Au0/FAU) exhibits superior catalytic activity towards water gas shift reaction compared to cationic monomer.

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