Mn、Sn掺杂无机钙钛矿CsPbI_(3)非辐射复合的第一性原理计算  

Nonradiative Recombination for Mn and Sn Doped in Inorganic Perovskite CsPbI_(3) by First-principles

作　　者：张仁杰 陶红帅 ZHANG Renjie;TAO Hongshuai(Inner Mongolia University of Technology,Faculty of Science,Hohhot,Inner Mongolia 010051,China)

机构地区：[1]内蒙古工业大学理学院物理系,内蒙古呼和浩特010051

出　　处：《计算物理》2024年第4期480-486,共7页Chinese Journal of Computational Physics

基　　金：国家自然科学基金(11805105、12264034);内蒙古自治区自然科学基金(2022MS06016);内蒙古自治区高校科技科研计划项目(NJZY21325、NJZY21331);内蒙古工业大学大学生创新创业训练计划项目(2022093018)资助。

摘　　要：采用密度泛函理论的第一性原理计算,研究了Mn、Sn掺杂α-CsPbI_(3)体系的缺陷形成能、转变能级和载流子非辐射复合系数。研究发现:Mn掺入CsPbI_(3)会使体系的晶格常数明显减小,Sn掺杂体系晶格常数略有减小,提高了材料的稳定性。两种体系的深能级缺陷均靠近导带,主要从导带中俘获电子。Mn、Sn元素的掺杂改善了完美体系声子能量分布情况,增强了材料的热输运能力。Sn掺杂体系空穴的非辐射复合系数远高于Mn掺杂体系,且两种掺杂体系非辐射复合系数均高于含本征缺陷I_(i)和I_(Cs)的CsPbI_(3),因此杂质可能引入了非辐射复合中心。这些研究结果为Mn、Sn掺杂CsPbI_(3)体系在实验上提供了数据支持,为CsPbI_(3)钙钛矿的掺杂改性提供了理论指导。The defect forming energy,transition level and carrier nonradiative recombination coefficient of Mn and Sn dopedα-CsPbI_(3)system are investigated by first-principles based on density functional theory.It is found that the lattice constant of Mn doped CsPbI_(3)decreases obviously,while the lattice constant of Sn doped system decreases slightly,which improves the stability of the material.The deep level defects of both systems are close to conduction band and mainly capture electrons from conduction band.The doping of Mn and Sn elements improves the phonon energy distribution of the perfect system and enhances the heat transport capacity of the material.The nonradiative recombination coefficient of the holes in Sn doping system is much higher than that in Mn doping system and the nonradiative recombination coefficient of the two doping systems is higher than that of CsPbI_(3)containing intrinsic defects I_(i)and I_(Cs),so the impurity may introduce the nonradiative recombination center.These results provide data support for the experiment of Mn and Sn doped CsPbI_(3)system,and provide a theoretical basis for the CsPbI_(3)doping perovskite in experiments.

关 键 词：CsPbI_(3)钙钛矿 第一性原理 转变能级 非辐射复合 

分 类 号：O469[理学—凝聚态物理]