Predicting Energy Conversion Efficiency of Dye Solar Cells from First Principles

CORC > 物理研究所 > 物理所公开发表论文 > 期刊论文

	Predicting Energy Conversion Efficiency of Dye Solar Cells from First Principles
	Ma, W ; Jiao, Y ; Meng, S
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2014
卷号	118 期号:30 页码:16447
ISSN号	1932-7447
通讯作者	Meng, S (reprint author), Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China.
中文摘要	In this work we target on accurately predicting energy conversion efficiency of dye-sensitized solar cells (DSC) using parameter-free first principles simulations. We present a set of algorithms, mostly based on solo first principles calculations within the framework of density functional theory, to accurately calculate key properties in energy conversion including sunlight absorption, electron injection, electron hole recombination, open circuit voltages, and so on. We choose two series of donor-pi-acceptor dyes with detailed experimental photovoltaic data as prototype examples to show how these algorithms work. Key parameters experimentally measured for DSC devices can be nicely reproduced by first-principles with as less empirical inputs as possible. For instance, short circuit current of model dyes can be well reproduced by precisely calculating their absorption spectra and charge separation/recombination rates. Open circuit voltages are evaluated through interface band offsets, namely, the difference between the Fermi level of electrons in TiO2 and the redox potential of the electrolyte, after modification with empirical formulas. In these procedures the critical photoelectron injection and recombination dynamics are calculated by real-time excited state electronic dynamics simulations. Estimated solar cell efficiency reproduces corresponding experimental values, with errors usually below 1-2%. Device characteristics such as light harvesting efficiency, incident photon-to-electron conversion efficiency, and the current voltage characteristics can also be well reproduced and compared with experiment. Thus, we develop a systematic ab initio approach to predict solar cell efficiency and photovoltaic performance of DSC, which enables large-scale efficient dye screening and optimization through high-throughput first principles calculations with only a few parameters taken from experimental settings for electrode and electrolyte toward a renewable energy based society.
资助信息	NSFC [11222431, 11074287]; MOST [2012CB921403]; hundred-talent program of CAS
语种	英语
公开日期	2015-04-14
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/59246]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Ma, W,Jiao, Y,Meng, S. Predicting Energy Conversion Efficiency of Dye Solar Cells from First Principles[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2014,118(30):16447.
APA	Ma, W,Jiao, Y,&Meng, S.(2014).Predicting Energy Conversion Efficiency of Dye Solar Cells from First Principles.JOURNAL OF PHYSICAL CHEMISTRY C,118(30),16447.
MLA	Ma, W,et al."Predicting Energy Conversion Efficiency of Dye Solar Cells from First Principles".JOURNAL OF PHYSICAL CHEMISTRY C 118.30(2014):16447.