Bandgap and Molecular-Energy-Level Control of Conjugated-Polymer Photovoltaic Materials Based on 6,12-Dihydro-diindeno[1,2-b ;10,20-e ]pyrazine

2013 ◽  
Vol 214 (10) ◽  
pp. 1147-1157 ◽  
Author(s):  
Ping Shen ◽  
Xinping Liu ◽  
Peng Tang ◽  
Bin Zhao ◽  
Ling Wang ◽  
...  
Keyword(s):  
Energy Level ◽  
Conjugated Polymer ◽  
Level Control ◽  
Photovoltaic Materials ◽  
Molecular Energy Level

scholarly journals Bandgap and Molecular Energy Level Control of Conjugated Polymer Photovoltaic Materials Based on Benzo[1,2-b:4,5-b′]dithiophene

2008 ◽  
Vol 41 (16) ◽  
pp. 6012-6018 ◽  
Author(s):  
Jianhui Hou ◽  
Mi-Hyae Park ◽  
Shaoqing Zhang ◽  
Yan Yao ◽  
Li-Min Chen ◽  
...  
Keyword(s):  
Energy Level ◽  
Conjugated Polymer ◽  
Level Control ◽  
Photovoltaic Materials ◽  
Molecular Energy Level

scholarly journals Electron Accepting Benzodithiophene-4,8-Dicarboxylate Designed for New Type D-A Narrow Bandgap Copolymers

2015 ◽  
Vol 62 ◽  
pp. 37-41
Author(s):  
Kosuke Shibasaki ◽  
Masashi Kijima
Keyword(s):  
Energy Level ◽  
Molecular Orbital ◽  
Conjugated Polymer ◽  
Type D ◽  
Π Stacking ◽  
Highest Occupied Molecular Orbital ◽  
Narrow Bandgap ◽  
New Type

An acceptor (A) unit of benzodithiophene-4,8-dicarboxylate (BDTC) was combined with a donor (D) unit of thieno (3,4-d) thiazole (TTz) to synthesize a D-A type conjugated polymer, PBDTC-TTz. Bandgap of PBDTC-TTz was narrow, estimated to be 1.57 eV. The π-stacking distance observed by XRD was small value to be 3.55 Å. The energy level of the highest occupied molecular orbital was estimated to be ‒5.03 eV, which was deeper than that another D-A type copolymer composed of BDTC and thieno (3,4-b) thiophene, previously synthesized.

scholarly journals Hole‐Transfer Dependence on Blend Morphology and Energy Level Alignment in Polymer: ITIC Photovoltaic Materials

2017 ◽  
Vol 30 (3) ◽  
pp. 1704263 ◽  
Author(s):  
Nicholas D. Eastham ◽  
Jenna L. Logsdon ◽  
Eric F. Manley ◽  
Thomas J. Aldrich ◽  
Matthew J. Leonardi ◽  
...  
Keyword(s):  
Energy Level ◽  
Hole Transfer ◽  
Photovoltaic Materials ◽  
Blend Morphology ◽  
Energy Level Alignment

Evaluation of the electronic properties of perfluorophenyl functionalized quinolines and their hybrids with carbon nanostructures

2016 ◽  
Vol 18 (5) ◽  
pp. 4154-4165 ◽  
Author(s):  
Lambrini Sygellou ◽  
Sofia Kakogianni ◽  
Aikaterini K. Andreopoulou ◽  
Krystallia Theodosiou ◽  
George Leftheriotis ◽  
...  
Keyword(s):  
Solar Cell ◽  
Energy Level ◽  
Electronic Properties ◽  
Carbon Nanostructures ◽  
Level Control

Energy level control of perfluorophenyl functionalized quinolines by hybridization with carbon nanostructures for solar cell devices.

Probing the persistence of energy-level control effects at organic semiconductor/electrode interfaces based on photoemission spectroscopy combined with Ar gas cluster ion beam sputtering

RSC Advances ◽  
2015 ◽  
Vol 5 (95) ◽  
pp. 77814-77822 ◽  
Author(s):  
Dong-Jin Yun ◽  
Taeho Shin ◽  
SungJun Park ◽  
Youngsik Shin ◽  
YongKoo Kyung ◽  
...  
Keyword(s):  
Energy Level ◽  
Organic Semiconductor ◽  
Ion Beam ◽  
Ion Beam Sputtering ◽  
Level Control ◽  
Beam Sputtering ◽  
Cluster Ion ◽  
Semiconductor Electrode ◽  
Gas Cluster Ion Beam ◽  
Ar Gas

Thein situPES – Ar GCIB sputtering combined analysis enable to characterize the persistence of controlled energy-level at organic semiconductor/electrode interfaces.

scholarly journals A theoretical study on 2-chloro-5-(2-hydroxyethyl)-4-methoxy-6-methylpyrimidine by DFT/ab initio calculations

2015 ◽  
Vol 33 (2) ◽  
pp. 369-380
Author(s):  
Hacer Pir Gümüs ◽  
Davut Avci ◽  
Yusuf Atalay ◽  
Ömer Tamer
Keyword(s):  
Energy Level ◽  
Chemical Shifts ◽  
Molecular Geometry ◽  
Energy Difference ◽  
Basis Set ◽  
Nmr Chemical Shifts ◽  
Title Molecule ◽  
Experimental Values ◽  
C Nmr ◽  
Molecular Energy Level

AbstractQuantum chemical calculations have been performed to study the molecular geometry, 1H and 13C NMR chemical shifts, conformational, natural bond orbital (NBO) and nonlinear optical (NLO) properties of the 2-chloro-5-(2-hydroxyethyl)-4- methoxy-6-methylpyrimidine molecule in the ground state using DFT and HF methods with 6-311++G(d,p) basis set. The optimized geometric parameters and 1H and 13C NMR chemical shifts have been compared with the experimental values of the title molecule. The results of the calculations show excellent agreement between the experimental and calculated frequencies at B3LYP/6-311++G(d,p) level. In order to provide a full understanding of the properties of the title molecule in the context of molecular orbital picture, the highest occupied molecular energy level (EHOMO), the lowest unoccupied molecular energy level (ELUMO), the energy difference (DE) between EHOMO and ELUMO, electronegativity (χ), hardness (η) and softness (S) have been calculated using B3LYP/6-311++G(d,p) and HF/6-311++G(d,p) levels. The calculated HOMO and LUMO energies show that the charge transfer occurs within the title molecule.

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