scholarly journals Ferroelectric fatigue in layered perovskites from self-energy corrected density functional theory

RSC Advances ◽  
2017 ◽  
Vol 7 (35) ◽  
pp. 21856-21868 ◽  
Author(s):  
Kan-Hao Xue ◽  
Leonardo R. C. Fonseca ◽  
Xiang-Shui Miao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bismuth Titanate ◽  
Band Alignment ◽  
Layered Perovskite ◽  
Functional Theory ◽  
Self Energy ◽  
Layered Perovskites

We employed GGA-1/2 to investigate the band alignment between platinum and various layered perovskite Aurivillius ferroelectrics. A model is proposed for ferroelectric fatigue in bismuth titanate based on our calculation.

Exploring the Photovoltaic Properties of Metal Bipyridine Complexes (Metal = Fe, Zn, Cr, and Ru) by Density Functional Theory

2018 ◽  
Vol 73 (4) ◽  
pp. 337-344 ◽  
Author(s):  
Ahmad Irfan ◽  
Ghulam Abbas
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Photovoltaic Performance ◽  
Open Circuit ◽  
Band Alignment ◽  
Structure Property ◽  
Ambient Conditions ◽  
Photovoltaic Properties ◽  
Functional Theory ◽  
Solar Cell Performance

AbstractThe synthesis and characterisation of mononuclear Fe complexes were carried out by using bipyridine (Compound 1) at ambient conditions. Additionally, three more derivatives were designed by substituting the central Fe metal with Zn, Cr, and Ru (Compound 2, Compound 3, and Compound 4), respectively. The ground state geometry calculations were carried out by using density functional theory (DFT) at B3LYP/6-31G** (LANL2DZ) level of theory. We shed light on the frontier molecular orbitals, electronic properties, photovoltaic parameters, and structure–property relationship. The open-circuit voltage is a promising parameter that considerably affects the photovoltaic performance; thus, we have estimated its value by considering the complexes as donors whereas TiO2 and/or Si were used as acceptors. The solar cell performance behaviour was also studied by shedding light on the band alignment and energy level offset.

Adsorption and Light Absorption Properties of 2-Anthroic Acid on Titania: a Density Functional Theory – Time-Dependent Density Functional Theory Study

MRS Advances ◽  
2016 ◽  
Vol 1 (41) ◽  
pp. 2795-2800
Author(s):  
Sergei Manzhos ◽  
Konstantinos Kotsis
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Light Absorption ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Band Alignment ◽  
Absorption Properties ◽  
Functional Theory ◽  
Interfacial Charge Transfer ◽  
Interfacial Charge

ABSTRACTThe adsorption 2-anthroic acid on titania has been shown to result in an interfacial charge transfer band, which makes this a promising interface for dye-sensitized solar cells with direct injection. Here, we model the adsorption of 2-anthroic acid on a TiO2 nanocluster exhibiting a (101)-like interface and compute light absorption properties of this system using for the first time a hybrid functional. The band alignment and the formation of interfacial charge transfer bands proposed in previous experimental and lower-level computational works are confirmed.

New insights on the substantially reduced bandgap of bismuth layered perovskite oxide thin films

2021 ◽  
Author(s):  
Mohammad Moein Seyfouri ◽  
Qianluan Liu ◽  
Jack Yang ◽  
Yunlong Sun ◽  
Xinchen Dai ◽  
...  
Keyword(s):  
Thin Films ◽  
Density Functional Theory ◽  
Experimental Study ◽  
Density Functional ◽  
Underlying Mechanism ◽  
Perovskite Oxide ◽  
Layered Perovskite ◽  
Oxide Thin Films ◽  
Functional Theory ◽  
Photo Response

The underlying mechanism of bandgap reduction and enhanced photo-response in cobalt-doped bismuth layered perovskite oxide has been reported via the framework of density functional theory and experimental study.

scholarly journals Dimension-dependent band alignment and excitonic effects in graphitic carbon nitride: a many-body perturbation and time-dependent density functional theory study

RSC Advances ◽  
2017 ◽  
Vol 7 (71) ◽  
pp. 44997-45002 ◽  
Author(s):  
W. F. Espinosa-García ◽  
J. M. Osorio-Guillén ◽  
C. Moyses Araujo
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Band Alignment ◽  
Time Dependent ◽  
Many Body ◽  
Functional Theory ◽  
Many Body Theory ◽  
Excitonic Effects ◽  
Body Theory ◽  
Dependent Density

First-principles many-body theory and time-dependent density functional theory were used to study the dimension effects on the band alignment and optical properties of s-triazine and graphitic C3N4.

Ab initio calculation of pentacene–PbSe hybrid interface for photovoltaic applications

2016 ◽  
Vol 18 (27) ◽  
pp. 18209-18218 ◽  
Author(s):  
P. Roy ◽  
Thao P. Nguyen
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Energy Band ◽  
Ab Initio Calculation ◽  
Density Functional ◽  
Band Alignment ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Photovoltaic Applications ◽  
Hybrid Interface

A density functional theory study on the pentacene–PbSe hybrid interface is conducted to construct the energy band alignment for photovoltaic applications.

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