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

被引：206

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

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