Machine-Learning Analysis of Small-Molecule Donors for Fullerene Based Organic Solar Cells

被引：69

作者：

Janjua, Muhammad Ramzan Saeed Ashraf ^{[1
]}

Irfan, Ahmad ^{[2
,3
]}

Hussien, Mohamed ^{[3
,4
]}

Ali, Muhammad ^{[5
]}

Saqib, Muhammad ^{[6
]}

Sulaman, Muhammad ^{[7
,8
]}

机构：

[1] King Fahd Univ Petr & Minerals, Chem Dept, Dhahran 31261, Saudi Arabia

[2] King Khalid Univ, Res Ctr Adv Mat Sci RCAMS, Abha 61413, Saudi Arabia

[3] King Khalid Univ, Dept Chem, Coll Sci, Abha 61413, Saudi Arabia

[4] Agr Res Ctr, Cent Agr Pesticide Lab, Pesticide Formulat Dept, Giza 12618, Egypt

[5] Univ Sargodha, Dept Chem, Sargodha 40100, Pakistan

[6] Khwaja Fareed Univ Engn & Informat Technol, Dept Chem, Rahim Yar Khan 64200, Pakistan

[7] Beijing Inst Technol, Beijing Key Lab Nanophoton & Ultrafine Optoelect, Ctr Micronanotechnol, Sch Phys, Beijing 100081, Peoples R China

[8] Beijing Inst Technol, Key Lab OfAdv Optoelect Quantum Design & Measurem, Minist Educ, Sch Phys, Beijing 100081, Peoples R China

来源：

ENERGY TECHNOLOGY | 2022年 / 10卷 / 05期

关键词：

machine learning; organic solar cells; random forest; small-molecule donors; support vector machine; ACCEPTOR; PERFORMANCE; EFFICIENCY; IMPROVE; VOLTAGE; DYES;

D O I：

10.1002/ente.202200019

中图分类号：

TE [石油、天然气工业]; TK [能源与动力工程];

学科分类号：

0807 ; 0820 ;

摘要：

In recent years, development in organic solar cells speeds up and performance continuously increases. From the last few years, machine learning gains fame among scientists who are researching on organic solar cells. Herein, machine learning is used to screen the small-molecule donors for organic solar cells. Molecular descriptors are used as input to train machine models. A variety of machine-learning models are tested to find the suitable one. Random forest model shows best predictive capability (Pearson's coefficient = 0.93). New small-molecule donors are also designed from easily synthesizable building units. Their power conversion efficiencies (PCEs) are predicted. Potential candidates with PCE > 11% are selected. The approach presented herein helps to select the efficient materials in short time with ease.

引用

页数：6

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