Electronic properties of donor:acceptor complexes in all-polymer solar cells based on density functional theory

2021 ◽  
Vol 54 (19) ◽  
pp. 195301
Author(s):  
Pengchao Shen ◽  
Haiyan Wang ◽  
Peishan Liao ◽  
Lilong Wang
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Electronic Properties ◽  
Density Functional ◽  
Polymer Solar Cells ◽  
Functional Theory

scholarly journals Theoretical Study of a Class of Organic D-π-A Dyes for Polymer Solar Cells: Influence of Various π-Spacers

Crystals ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 163
Author(s):  
Nguyen Van Trang ◽  
Tran Ngoc Dung ◽  
Ngo Tuan Cuong ◽  
Le Thi Hong Hai ◽  
Daniel Escudero ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Molecular Orbital ◽  
Density Functional ◽  
Energy Gap ◽  
Polymer Solar Cells ◽  
Basis Set ◽  
Structure Theory ◽  
Functional Theory ◽  
Alkyl Groups

A class of D-π-A compounds that can be used as dyes for applications in polymer solar cells has theoretically been designed and studied, on the basis of the dyes recently shown by experiment to have the highest power conversion efficiency (PCE), namely the poly[4,8-bis(5-(2-butylhexylthio)thiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl-alt-TZNT] (PBDTS-TZNT) and poly[4,8-bis(4-fluoro-5-(2-butylhexylthio)thiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl-alt-TZNT] (PBDTSF-TZNT) substances. Electronic structure theory computations were carried out with density functional theory and time-dependent density functional theory methods in conjunction with the 6−311G (d, p) basis set. The PBDTS donor and the TZNT (naphtho[1,2-c:5,6-c]bis(2-octyl-[1,2,3]triazole)) acceptor components were established from the original substances upon replacement of long alkyl groups within the thiophene and azole rings with methyl groups. In particular, the effects of several π-spacers were investigated. The calculated results confirmed that dithieno[3,2-b:2′,3′-d] silole (DTS) acts as an excellent π-linker, even better than the thiophene bridge in the original substances in terms of well-known criteria. Indeed, a PBDTS-DTS-TZNT combination forms a D-π-A substance that has a flatter structure, more rigidity in going from the neutral to the cationic form, and a better conjugation than the original compounds. The highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energy gap of such a D-π-A substance becomes smaller and its absorption spectrum is more intense and red-shifted, which enhances the intramolecular charge transfer and makes it a promising candidate to attain higher PCEs.

Characterization of the structural, mechanical, and electronic properties of fullerene mixtures: a molecular simulations description

2018 ◽  
Vol 6 (14) ◽  
pp. 3642-3650 ◽  
Author(s):  
Naga Rajesh Tummala ◽  
Saadullah G. Aziz ◽  
Veaceslav Coropceanu ◽  
Jean-Luc Bredas
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Solar Cells ◽  
Electronic Properties ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Molecular Simulations ◽  
Functional Theory ◽  
Fullerene Derivatives

We investigate mixtures of fullerenes and fullerene derivatives, the most commonly used electron accepting materials in organic solar cells, by using a combination of molecular dynamics and density functional theory methods.

scholarly journals Density Functional Theory Study of Optical and Electronic Properties of (TiO2)n=5,8,68 Clusters for Application in Solar Cells

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 955
Author(s):  
Ife Fortunate Elegbeleye ◽  
Nnditshedzeni Eric Maluta ◽  
Rapela Regina Maphanga
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Electronic Properties ◽  
Density Of States ◽  
Density Functional ◽  
Dye Sensitized Solar Cells ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Optical And Electronic Properties ◽  
Sensitized Solar Cells

A range of solution-processed organic and hybrid organic−inorganic solar cells, such as dye-sensitized and bulk heterojunction organic solar cells have been intensely developed recently. TiO2 is widely employed as electron transporting material in nanostructured TiO2 perovskite-sensitized solar cells and semiconductor in dye-sensitized solar cells. Understanding the optical and electronic mechanisms that govern charge separation, transport and recombination in these devices will enhance their current conversion efficiencies under illumination to sunlight. In this work, density functional theory with Perdew-Burke Ernzerhof (PBE) functional approach was used to explore the optical and electronic properties of three modeled TiO2 brookite clusters, (TiO2)n=5,8,68. The simulated optical absorption spectra for (TiO2)5 and (TiO2)8 clusters show excitation around 200–400 nm, with (TiO2)8 cluster showing higher absorbance than the corresponding (TiO2)5 cluster. The density of states and the projected density of states of the clusters were computed using Grid-base Projector Augmented Wave (GPAW) and PBE exchange correlation functional in a bid to further understand their electronic structure. The density of states spectra reveal surface valence and conduction bands separated by a band gap of 1.10, 2.31, and 1.37 eV for (TiO2)5, (TiO2)8, and (TiO2)68 clusters, respectively. Adsorption of croconate dyes onto the cluster shifted the absorption peaks to higher wavelengths.

scholarly journals Reply to the ‘Comment on “Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3”’ by J. Even et al., Phys. Chem. Chem. Phys., 2014, 10.1039/C3CP55006K

2014 ◽  
Vol 16 (18) ◽  
pp. 8699-8700 ◽  
Author(s):  
Yun Wang ◽  
Huijun Zhao
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Electronic Properties ◽  
Density Functional ◽  
Chem Phys ◽  
Theory Analysis ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Orthorhombic Perovskite ◽  
Phys Chem Chem Phys

Perovskite CH3NH3PbI3 materials were theoretically investigated using density functional theory (DFT) since they are an important component in novel perovskite-based solar cells.

A Class of Semiconducting Polymers as Potential Materials for Polymer Solar Cells

2013 ◽  
Vol 716 ◽  
pp. 177-184 ◽  
Author(s):  
Xiao Hua Xie ◽  
Wei Shen ◽  
Rong Xing He ◽  
Ming Li
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Density Functional ◽  
Polymer Solar Cells ◽  
Semiconducting Polymers ◽  
Photovoltaic Properties ◽  
Functional Theory ◽  
Good Material

In this work, fifteen polymers have been studied to test their potential as donors for polymer solar cells by density functional theory. Those polymers contained five homopolymers based on pyridazine, [1,2,thiadiazolo [3,4-pyridazine, [1,2,oxadiazole [3,4-pyridazine, isothiazolo [3,4-pyridazine and isoxazolo [3,4-pyridazine, and ten copolymers composed of the above compounds and thiophene incorporated with 1:1 and 1:2 ratios. The fifteen polymers have been examined in terms of the abilities of absorbing sunlight, stabilities in the environment, and photovoltaic properties. The results suggest that the copolymes DTHP, DTHTP, DTHOP, DTHITP, and DTHIXP are good material candidates of polymer donor for polymer solar cells.

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

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