Tuning the Light Absorption of Donor–Acceptor Conjugated Polymers: Effects of Side Chains and ‘Spacer' Units in Thieno[3,4-b]pyrazine-Fluorene Copolymers

2015 ◽  
Vol 68 (11) ◽  
pp. 1759 ◽  
Author(s):  
Michael E. Mulholland ◽  
Kristine L. Konkol ◽  
Trent E. Anderson ◽  
Ryan L. Schwiderski ◽  
Seth C. Rasmussen
Keyword(s):  
Optical Properties ◽  
Conjugated Polymers ◽  
Band Gap ◽  
Material Properties ◽  
Light Absorption ◽  
Photovoltaic Device ◽  
Electrochemical Characterization ◽  
Side Chains ◽  
Electronic And Optical Properties ◽  
Donor Acceptor

Four donor–acceptor (D-A) copolymers of 2,3-difunctionalized thieno[3,4-b]pyrazine (TP) and 9,9-dioctylfluorene were prepared in order to illustrate the ability to tune the electronic and optical properties of TP-based D-A polymers by the choice of side chains on the TP unit. In addition, analogous polymers were prepared with and without thiophene spacer units in order to allow discussion of their effect on the material properties. This combination of effects allowed tuning of the band gap over the range of 1.6–2.1 eV. Full optical and electrochemical characterization is reported for all materials, as well as initial photovoltaic device data for representative materials.

Interplay of alternative conjugated pathways and steric interactions on the electronic and optical properties of donor–acceptor conjugated polymers

2014 ◽  
Vol 2 (42) ◽  
pp. 8873-8879 ◽  
Author(s):  
Igo T. Lima ◽  
Chad Risko ◽  
Saadullah G. Aziz ◽  
Demétrio A. da Silva Filho ◽  
Jean-Luc Brédas
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Conjugated Polymers ◽  
Conjugated Polymer ◽  
Electronic Structure Calculations ◽  
Polymer Backbone ◽  
Steric Interactions ◽  
Electronic And Optical Properties ◽  
Donor Acceptor ◽  
Structure Calculations

Orthogonally conjugated moieties appended to a conjugated polymer backbone are used to control solubility and packing. Here, electronic-structure calculations show how such configurations impact the polymer geometry and the electronic/optical properties.

scholarly journals Elucidating the enhancement in optical properties of low band gap polymers by tuning the structure of alkyl side chains

2015 ◽  
Vol 17 (14) ◽  
pp. 9541-9551 ◽  
Author(s):  
Jing Lu ◽  
Yao Yao ◽  
Prathamesh M. Shenai ◽  
Lipeng Chen ◽  
Yang Zhao
Keyword(s):  
Optical Properties ◽  
Quantum Chemistry ◽  
Band Gap ◽  
Md Simulations ◽  
Side Chains ◽  
Low Band Gap ◽  
Electronic And Optical Properties ◽  
Quantum Chemistry Calculations ◽  
Alkyl Side Chains ◽  
Low Band Gap Polymers

Quantum chemistry calculations in combination with MD simulations reveal the influence of alkyl side groups on electronic and optical properties of polymers.

scholarly journals Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Muhammad Faizan ◽  
K. C. Bhamu ◽  
Ghulam Murtaza ◽  
Xin He ◽  
Neeraj Kulhari ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
First Principles ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Dielectric Constants ◽  
Maximum Efficiency ◽  
Exchange Potential ◽  
Double Perovskites ◽  
Electronic And Optical Properties

AbstractThe highly successful PBE functional and the modified Becke–Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb2PdBr6 and Cs2PtI6, exhibit band gaps within the optimal range of 0.9–1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.

scholarly journals First-Principles Study on the Stabilities, Electronic and Optical Properties of GexSn1-xSe Alloys

Nanomaterials ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 876 ◽  
Author(s):  
Qi Qian ◽  
Lei Peng ◽  
Yu Cui ◽  
Liping Sun ◽  
Jinyan Du ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Future Application ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
The Future

We systematically study, by using first-principles calculations, stabilities, electronic properties, and optical properties of GexSn1-xSe alloy made of SnSe and GeSe monolayers with different Ge concentrations x = 0.0, 0.25, 0.5, 0.75, and 1.0. Our results show that the critical solubility temperature of the alloy is around 580 K. With the increase of Ge concentration, band gap of the alloy increases nonlinearly and ranges from 0.92 to 1.13 eV at the PBE level and 1.39 to 1.59 eV at the HSE06 level. When the Ge concentration x is more than 0.5, the alloy changes into a direct bandgap semiconductor; the band gap ranges from 1.06 to 1.13 eV at the PBE level and 1.50 to 1.59 eV at the HSE06 level, which falls within the range of the optimum band gap for solar cells. Further optical calculations verify that, through alloying, the optical properties can be improved by subtle controlling the compositions. Since GexSn1-xSe alloys with different compositions have been successfully fabricated in experiments, we hope these insights will contribute to the future application in optoelectronics.

Band-gap tuning of carbazole-containing donor–acceptor type conjugated polymers by acceptor moieties and π-spacer groups

Polymer ◽  
2008 ◽  
Vol 49 (1) ◽  
pp. 192-199 ◽  
Author(s):  
Tsuyoshi Michinobu ◽  
Kensuke Okoshi ◽  
Haruka Osako ◽  
Hiroe Kumazawa ◽  
Kiyotaka Shigehara
Keyword(s):  
Conjugated Polymers ◽  
Band Gap ◽  
Donor Acceptor ◽  
Band Gap Tuning

A study of the thermoelectric properties of benzo[1,2-b:4,5-b′]dithiophene–based donor–acceptor conjugated polymers

2018 ◽  
Vol 9 (35) ◽  
pp. 4440-4447 ◽  
Author(s):  
Luhai Wang ◽  
Chengjun Pan ◽  
Zhongming Chen ◽  
Xiaoyan Zhou ◽  
Chunmei Gao ◽  
...  
Keyword(s):  
Conjugated Polymers ◽  
Thermoelectric Properties ◽  
Thermoelectric Materials ◽  
Side Chains ◽  
Organic Thermoelectric Materials ◽  
Donor Acceptor

Three benzo[1,2-b:4,5-b′]dithiophene (BDT)-based donor–acceptor (D–A) conjugated polymers with different side chains were designed, synthesized, and investigated as organic thermoelectric materials.

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