Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry - the Harvard Clean Energy Project

被引：204

作者：

Hachmann, Johannes ^{[1
,2
]}

Olivares-Amaya, Roberto ^{[1
,3
]}

Jinich, Adrian ^{[1
]}

Appleton, Anthony L. ^{[4
]}

Blood-Forsythe, Martin A. ^{[1
]}

Seress, Laszlo R. ^{[1
]}

Roman-Salgado, Carolina ^{[1
]}

Trepte, Kai ^{[1
]}

Atahan-Evrenk, Sule ^{[1
]}

Er, Sueleyman ^{[1
]}

Shrestha, Supriya ^{[1
]}

Mondal, Rajib ^{[4
]}

Sokolov, Anatoliy ^{[4
]}

Bao, Zhenan ^{[4
]}

Aspuru-Guzik, Alan ^{[1
]}

机构：

[1] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA

[2] SUNY Buffalo, Dept Chem & Biol Engn, New York State Ctr Excellence Mat Informat, Buffalo, NY 14260 USA

[3] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

[4] Stanford Univ, Dept Chem Engn, Stanford, CA 94305 USA

来源：

ENERGY & ENVIRONMENTAL SCIENCE | 2014年 / 7卷 / 02期

基金：

美国国家科学基金会;

关键词：

POLYMER SOLAR-CELLS; COMPUTATIONAL DESIGN; MATERIALS SCIENCE; RATIONAL DESIGN; BENZOSILOLES; COPOLYMERS; SYSTEMS; DONORS; DFT;

D O I：

10.1039/c3ee42756k

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The virtual high-throughput screening framework of the Harvard Clean Energy Project allows for the computational assessment of candidate structures for organic electronic materials - in particular photovoltaics - at an unprecedented scale. We report the most promising compounds that have emerged after studying 2.3 million molecular motifs by means of 150 million density functional theory calculations. Our top candidates are analyzed with respect to their structural makeup in order to identify important building blocks and extract design rules for efficient materials. An online database of the results is made available to the community.

引用

页码：698 / 704

页数：7

共 45 条

[1] Amador-Bedolla C., 2013, INFORM MAT SCI ENG
[2] High performance n-type organic field-effect transistors based on π-electronic systems with trifluoromethylphenyl groups
Ando, S
Nishida, JI
Tada, H
Inoue, Y
Tokito, S
Yamashita, Y
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (15) : 5336 - 5337
[3] [Anonymous], CHEM MAT
[4] [Anonymous], 2009, ENG ENV SCI
[5] Molecular designing of novel ternary copolymers of donor-acceptor polymers using genetic algorithm
Arora, Vinita
Bakhshi, A. K.
[J]. CHEMICAL PHYSICS, 2010, 373 (03) : 307 - 312
[6] Designing Polymers for Photovoltaic Applications Using ab Initio Calculations
Berube, Nicolas
Gosselin, Vincent
Gaudreau, Josiane
Cote, Michel
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 117 (16) : 7964 - 7972
[7] Toward a rational design of poly(2,7-carbazole) derivatives for solar cells
Blouin, Nicolas
Michaud, Alexandre
Gendron, David
Wakim, Salem
Blair, Emily
Neagu-Plesu, Rodica
Belletete, Michel
Durocher, Gilles
Tao, Ye
Leclerc, Mario
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2008, 130 (02) : 732 - 742
[8] Polymer solar cells with enhanced open-circuit voltage and efficiency
Chen, Hsiang-Yu
Hou, Jianhui
Zhang, Shaoqing
Liang, Yongye
Yang, Guanwen
Yang, Yang
Yu, Luping
Wu, Yue
Li, Gang
[J]. NATURE PHOTONICS, 2009, 3 (11) : 649 - 653
[9] Development of Novel Conjugated Donor Polymers for High-Efficiency Bulk-Heterojunction Photovoltaic Devices
Chen, Junwu
Cao, Yong
[J]. ACCOUNTS OF CHEMICAL RESEARCH, 2009, 42 (11) : 1709 - 1718
[10] Clery D, 2005, SCIENCE, V308, P773

← 1 2 3 4 5 →