scholarly journals A Frontier orbital energy approach to redox potentials

2015 ◽  
Vol 633 ◽  
pp. 012045 ◽  
Author(s):  
Jeanet Conradie
Keyword(s):  
Energy Approach ◽  
Orbital Energy ◽  
Redox Potentials ◽  
Frontier Orbital ◽  
Frontier Orbital Energy

Thiazole as a weak electron-donor unit to lower the frontier orbital energy levels of donor–acceptor alternating conjugated materials

2013 ◽  
Vol 49 (85) ◽  
pp. 9938 ◽  
Author(s):  
Elena Zaborova ◽  
Patricia Chávez ◽  
Rony Bechara ◽  
Patrick Lévêque ◽  
Thomas Heiser ◽  
...  
Keyword(s):  
Electron Donor ◽  
Energy Levels ◽  
Orbital Energy ◽  
Frontier Orbital ◽  
Conjugated Materials ◽  
Donor Acceptor ◽  
Weak Electron ◽  
Frontier Orbital Energy

scholarly journals Multiple Charge Transfer States in Donor–Acceptor Heterojunctions with Large Frontier Orbital Energy Offsets

2019 ◽  
Vol 31 (17) ◽  
pp. 6808-6817 ◽  
Author(s):  
Saeed-Uz-Zaman Khan ◽  
Giacomo Londi ◽  
Xiao Liu ◽  
Michael A. Fusella ◽  
Gabriele D’Avino ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Orbital Energy ◽  
Frontier Orbital ◽  
Donor Acceptor ◽  
Multiple Charge ◽  
Frontier Orbital Energy

Fine tuning of frontier orbital energy levels in dithieno[3,2-b:2′,3′-d]silole-based copolymers based on the substituent effect of phenyl pendants

Polymer ◽  
2014 ◽  
Vol 55 (9) ◽  
pp. 2139-2145 ◽  
Author(s):  
Tomoyuki Ikai ◽  
Tomoya Kudo ◽  
Masahiro Nagaki ◽  
Tomoyuki Yamamoto ◽  
Katsuhiro Maeda ◽  
...  
Keyword(s):  
Substituent Effect ◽  
Energy Levels ◽  
Fine Tuning ◽  
Orbital Energy ◽  
Frontier Orbital ◽  
Frontier Orbital Energy

A–D–A-type S,N-heteropentacene-based hole transport materials for dopant-free perovskite solar cells

2015 ◽  
Vol 3 (34) ◽  
pp. 17738-17746 ◽  
Author(s):  
Christopher Steck ◽  
Marius Franckevičius ◽  
Shaik Mohammed Zakeeruddin ◽  
Amaresh Mishra ◽  
Peter Bäuerle ◽  
...  
Keyword(s):  
Solar Cells ◽  
Energy Levels ◽  
Power Conversion ◽  
Perovskite Solar Cells ◽  
Hole Transport ◽  
Orbital Energy ◽  
Frontier Orbital ◽  
Conversion Efficiencies ◽  
Frontier Orbital Energy

Heteropentacene-based A–D–A type hole transport materials with suitable frontier orbital energy levels were synthesized and used in perovskite solar cells showing power conversion efficiencies up to 11.4%.

Frontier Orbital Energy-Customized Ionomer-Based Polymer Electrolyte for High-Voltage Lithium Metal Batteries

2020 ◽  
Vol 12 (46) ◽  
pp. 51374-51386
Author(s):  
Xintong Li ◽  
Xiaoqi Han ◽  
Huanrui Zhang ◽  
Rongxiang Hu ◽  
Xiaofan Du ◽  
...  
Keyword(s):  
Polymer Electrolyte ◽  
High Voltage ◽  
Orbital Energy ◽  
Lithium Metal ◽  
Frontier Orbital ◽  
Lithium Metal Batteries ◽  
Frontier Orbital Energy

scholarly journals Diboron- and Diaza-Doped Anthracenes and Phenanthrenes: Their Electronic Structures for Being Singlet Fission Chromophores

2020 ◽  
Author(s):  
Ekadashi Pradhan ◽  
Tao Zeng
Keyword(s):  
Excited States ◽  
Electronic Structures ◽  
Density Functional ◽  
Orbital Energy ◽  
Frontier Orbital ◽  
Singlet Fission ◽  
Functional Theory ◽  
Alternant Hydrocarbon ◽  
Mirror Relation ◽  
Frontier Orbital Energy

<p>We used quantum chemistry methods at the levels of mixed-reference spin-flipping time-dependent density functional theory and multireference perturbation theory to study diboron- and diaza-doped anthracenes and phenanthrenes. This class of structures recently surged as potential singlet fission chromophores. We studied electronic structures of their excited states and clarify the reasons why they satisfy or fail to satisfy the energy criteria for singlet fission chromophores. Many studied structures have their S<sub>1</sub> states not dominated by HOMO->LUMO excitation, so that they cannot be described using the conventional two sites model. This is attributed to frontier orbital energy shifts induced by the doping and different charge transfer energies in different one-electron singlet excitations, or in other words different polarizations of hole and/or particle orbitals in their S<sub>1</sub> and T<sub>1</sub> states. There is a mirror relation between the orbital energy shifts induced by diboron- and diaza-dopings, which, together with alternant hydrocarbon pairings of occupied and unoccupied orbitals, leads to more mirror relations between the excited states' electronic structures of the two types of doped structures. </p>

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