Temperature Independence of the Photoinduced Electron Injection in Dye-Sensitized TiO2Rationalized by Ab Initio Time-Domain Density Functional Theory

2008 ◽  
Vol 130 (30) ◽  
pp. 9756-9762 ◽  
Author(s):  
Walter R. Duncan ◽  
Oleg V. Prezhdo
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Time Domain ◽  
Density Functional ◽  
Electron Injection ◽  
Functional Theory ◽  
Dye Sensitized

2-Hexylthiophene-substituted Alizarin-based (D–π–A) Organic Dyes for Dye-sensitized Solar Cell Applications: Density Functional Theory and UV–Vis Studies

2020 ◽  
pp. 174751982092245
Author(s):  
Ismail Abubakari ◽  
Surendra Babu ◽  
Said Vuai ◽  
John Makangara
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Molecular Orbital ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Electron Injection ◽  
Basis Sets ◽  
Functional Theory ◽  
Oh Groups ◽  
Dye Sensitized

This work reports density functional theory and time-dependent density functional theory calculations of the optimized geometries, electronic structures and optical properties of molecular dyes D1, D2, D3, D4, D5, and D6 formulated through substitution of 2-hexylthiophene to alizarin using the hybrid functional B3LYP and 6-31G (d,p) basis sets. The dyes are considered as potential pigments for dye-sensitized solar cells. For all dyes, HOMO/LUMO (Highest Occupied Molecular Orbital/Lowest Unoccupied Molecular Orbital) analysis results in positive outcomes upon electron injection to semiconductors and subsequent dye regeneration by the electrolyte. It is found that charge transfer is from the thiophene and unsubstituted ring of alizarin to the substituted ring of alizarin containing C=O and OH groups. The C=O groups are observed to be very important in strengthening the dyes as they are revealed to be the anchoring group bonding to the TiO2 semiconductor. Comparatively, dye D6 is observed to possess high absorption ability and electron injection power through a study of the light-harvesting efficiency and injection driving force (Δ Ginject). The estimated values of open-circuit voltage ( Voc) for the computed dyes are also presented. Decisively, all the considered dyes prove to be useful as potential photosensitizers in solar cells using a TiO2 semiconductor and [Formula: see text] coupling electrolyte.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

Germanene: a new electronic gas sensing material

RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102264-102271 ◽  
Author(s):  
Sanjeev K. Gupta ◽  
Deobrat Singh ◽  
Kaptansinh Rajput ◽  
Yogesh Sonvane
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
Adsorption Characteristics ◽  
Sensing Material ◽  
Gas Molecules

The structural stability and electronic properties of the adsorption characteristics of several toxic gas molecules (NH3, SO2 and NO2) on a germanene monolayer were investigated using density functional theory (DFT) based on an ab initio method.

Sign in / Sign up

Export Citation Format

Share Document