Theoretical insight into the electronic and photocatalytic properties of Cu2O from a hybrid density functional theory

A scalable CVD route to SnO2 : Sb thin films that show resistivity as low as 4.7 × 10−4 Ω cm and a corresponding sheet resistance of 9 Ω sq−1. Theoritical insight into the defect chemistry is provided by ab initio hybrid density functional theory.

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The Thermodynamic Stability, Electronic and Photocatalytic Properties of the ZnWO4(100) Surface as Predicted by Screened Hybrid Density Functional Theory

ACS Omega ◽

10.1021/acsomega.1c01214 ◽

2021 ◽

Author(s):

Yonggang Wu ◽

Jihua Zhang ◽

Bingwei Long ◽

Hong Zhang

Keyword(s):

Density Functional Theory ◽

Thermodynamic Stability ◽

Density Functional ◽

Photocatalytic Properties ◽

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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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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Hybrid Density Functional Theory Studies on the Magnetic Interactions and the Weak Covalent Bonding for the Phenalenyl Radical Dimeric Pair

Journal of the American Chemical Society ◽

10.1021/ja0177197 ◽

2002 ◽

Vol 124 (37) ◽

pp. 11122-11130 ◽

Cited By ~ 76

Author(s):

Yu Takano ◽

Takeshi Taniguchi ◽

Hiroshi Isobe ◽

Takashi Kubo ◽

Yasushi Morita ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Covalent Bonding ◽

Magnetic Interactions ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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Accurate quadruple-ζ basis-set approximation for double-hybrid density functional theory with an order of magnitude reduction in computational cost

Theoretical Chemistry Accounts ◽

10.1007/s00214-013-1426-9 ◽

2013 ◽

Vol 133 (2) ◽

Cited By ~ 18

Author(s):

Bun Chan ◽

Leo Radom

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Computational Cost ◽

Basis Set ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Order Of Magnitude ◽

Set Approximation ◽

Hybrid Density Functional

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Theoretical insight into the photophysical properties of six heteroleptic Ir(iii) phosphorescent complexes bearing ppy-type ligands

Photochemical & Photobiological Sciences ◽

10.1039/c9pp00218a ◽

2019 ◽

Vol 18 (11) ◽

pp. 2766-2772 ◽

Cited By ~ 1

Author(s):

Deming Han ◽

Lihui Zhao ◽

Xuerong Han

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Photophysical Properties ◽

Time Dependent ◽

Functional Theory ◽

Theoretical Insight ◽

Insight Into ◽

Dependent Density

By using density functional theory and time-dependent density functional theory, the geometrical, electronic and photophysical properties of six complexes with two ppy-type ligands and one acetylacetone anion around the Ir center have been explored.

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