Linearity condition for orbital energies in density functional theory: Construction of orbital-specific hybrid functional

2011 ◽  
Vol 134 (12) ◽  
pp. 124113 ◽  
Author(s):  
Yutaka Imamura ◽  
Rie Kobayashi ◽  
Hiromi Nakai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theory Construction ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Orbital Energies ◽  
Specific Hybrid ◽  
Linearity Condition

Hybrid functional calculations of electronic and thermoelectric properties of GaS, GaSe, and GaTe monolayers

2018 ◽  
Vol 20 (45) ◽  
pp. 28575-28582 ◽  
Author(s):  
Bhagwati Prasad Bahuguna ◽  
L. K. Saini ◽  
Rajesh O. Sharma ◽  
Brajesh Tiwari
Keyword(s):  
Density Functional Theory ◽  
Transport Equation ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Density Functional ◽  
Boltzmann Transport Equation ◽  
Boltzmann Transport ◽  
Hybrid Functional ◽  
Functional Theory

We have investigated the structural, electronic and thermoelectric properties of GaS, GaSe and GaTe monolayers based on the first-principles approach by using density functional theory and the semi-classical Boltzmann transport equation.

scholarly journals Designing an active Ta3N5 photocatalyst for H2 and O2 evolution reactions by specific exposed facet engineering: a first-principles study

2020 ◽  
Vol 22 (18) ◽  
pp. 10295-10304 ◽  
Author(s):  
Moussab Harb ◽  
Luigi Cavallo ◽  
Jean-Marie Basset
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
First Principles ◽  
Density Functional ◽  
O2 Evolution ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Native Defects ◽  
Exposed Facet ◽  
Exposed Facets

The effects of native defects and exposed facets on the thermodynamic stability and photocatalytic characteristics of Ta3N5 for water splitting are studied by applying accurate quantum computations on the basis of density functional theory (DFT) with the range-separated hybrid functional (HSE06).

scholarly journals Towards Rational Designing of Efficient Sensitizers Based on Thiophene and Infrared Dyes for Dye-Sensitized Solar Cells

2014 ◽  
Vol 2014 ◽  
pp. 1-6 ◽  
Author(s):  
Ahmad Irfan ◽  
Abdullah G. Al-Sehemi ◽  
Shabbir Muhammad
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Molecular Orbital ◽  
Density Functional ◽  
Energy Gap ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Orbital Energies ◽  
Sensitized Solar Cells

Geometries, electronic properties, and absorption spectra of the dyes which are a combination of thiophene based dye (THPD) and IR dyes (covering IR region; TIRBD1-TIRBD3) were performed using density functional theory (DFT) and time dependent density functional theory (TD-DFT), respectively. Different electron donating groups, electron withdrawing groups, and IR dyes have been substituted on THPD to enhance the efficiency. The bond lengths of new designed dyes are almost the same. The lowest unoccupied molecular orbital energies of designed dyes are above the conduction band of TiO2 and the highest occupied molecular orbital energies are below the redox couple revealing that TIRBD1-TIRBD3 would be better sensitizers for dye-sensitized solar cells. The broad spectra and low energy gap also showed that designed materials would be efficient sensitizers.

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