气候变化领域集成服务门户(CCPortal): The thermodynamics and kinetics of iodine vacancies in the hybrid perovskite methylammonium lead iodide

CCPortal

DOI	10.1039/c8ee01697f
	The thermodynamics and kinetics of iodine vacancies in the hybrid perovskite methylammonium lead iodide
	Barboni D.; De Souza R.A.
发表日期	2018
ISSN	17545692
起始页码	3266
结束页码	3274
卷号	11 期号:11
英文摘要	The current picture of ion transport in the solar-cell absorber material CH3NH3PbI3 (MAPbI3) suffers from a disturbing lack of clarity. In this study, we demonstrate that, with knowledge of the jump rate of iodine vacancies and with a defect chemical model, various experimental data reported in the literature for the ionic conductivity of MAPbI3 can be reconciled. A quantitative expression for the vacancy jump rate was obtained by studying iodine tracer diffusion as a function of temperature and iodine-vacancy concentration by means of classical molecular-dynamics simulations. The defect-chemical model yields acceptor concentrations in experimental samples of 1015 cm-3 and lower, and the enthalpy and entropy of anti-Frenkel disorder. We also demonstrate that the generation of additional iodine vacancies can explain quantitatively the increase in the ionic conductivity under illumination. Finally, the consequences for devices under bias and for grain-boundary transport are discussed. © The Royal Society of Chemistry 2018.
英文关键词	Grain boundaries; Iodine compounds; Ionic conductivity; Layered semiconductors; Lead compounds; Molecular dynamics; Perovskite; Solar absorbers; Thermodynamics; Acceptor concentrations; Classical molecular dynamics; Frenkel disorders; Grain boundary transport; Iodine tracers; Solar cell absorbers; Thermodynamics and kinetics; Vacancy concentration; Iodine; ammonium; concentration (composition); diffusion; experimental study; fuel cell; iodide; iodine; perovskite; reaction kinetics; thermodynamics
语种	英语
来源期刊	Energy & Environmental Science
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/190071
作者单位	Institute of Physical Chemistry, RWTH Aachen University, Aachen, 52056, Germany
推荐引用方式 GB/T 7714	Barboni D.,De Souza R.A.. The thermodynamics and kinetics of iodine vacancies in the hybrid perovskite methylammonium lead iodide[J],2018,11(11).
APA	Barboni D.,&De Souza R.A..(2018).The thermodynamics and kinetics of iodine vacancies in the hybrid perovskite methylammonium lead iodide.Energy & Environmental Science,11(11).
MLA	Barboni D.,et al."The thermodynamics and kinetics of iodine vacancies in the hybrid perovskite methylammonium lead iodide".Energy & Environmental Science 11.11(2018).