Whether or Not Emission of Cs4PbBr6 Nanocrystals:High-Pressure Experimental Evidence

作     者：Zhiwei Ma Fangfang Li Dianlong Zhao Guanjun Xiao Bo Zou 

作者机构：State Key Laboratory of Superhard MaterialsCollege of PhysicsJilin UniversityChangchun 130012China Key Laboratory of Physics and Technology for Advanced Batteries(Ministry of Education)College of PhysicsJilin UniversityChangchun 130012China 

出 版 物：《CCS Chemistry》 (中国化学会会刊（英文）)

年 卷 期：2020年第2卷第2期

页      面：71-80页

学科分类：07[理学] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：the National Science Foundation of China(nos.21725304,11774125,and 21673100) the Chang Jiang Scholars Program of China(no.T2016051) Changbai Mountain Scholars Program(no.2013007) Jilin Provincial Science&Technology Development Program(no.20190103044JH) 

主　　题：zero-dimensional perovskite nanocrystal photoluminescence high pressure impurity CsPbBr_(3) 

摘      要：The origin of green emission in the zero-dimensional(0D)perovskite Cs4PbBr6 nanocrystals(NCs)remains a considerable ***,an approach involving a combination of high-pressure experiments and theoretical simulation was employed to elucidate the controversial origin of photoluminescence from emissive Cs4PbBr6 NCs(E416).Results obtained from first-principles density functional theory(DFT)calculations,as implemented in the Vienna ab initio simulation package codes,implied that the photoluminescence energies from bromine vacancy decreased persistently with ***,the photoluminescence energies tended to decrease in the low-pressure region,followed by an increase beyond∼1.4 *** the emergent disagreement between the first-principles calculation and highpressure experiment excludes the possibility of vacancy-tuning,the consistent change observed in the pressure-dependent emission between E416 and CsPbBr_(3) NCs offered a reliable interpretation for the occurrence of green emission from a CsPbBr_(3) impurity embedded in the Cs4PbBr6 *** comprehensive analysis demonstrated that the strong green emission of E416 NCs originated from the impurity CsPbBr_(3) NCs embedded in Cs4PbBr6 *** study represents a significant step forward to a deeper understanding of the emissive origins of Cs4PbBr6 NCs and promotes the application of this novel strategy in light-emitting devices.