Mn、Zn、Sn掺杂CsPbI_(3)的稳定性和光电性质研究  

Study on the stabilities and photoelectric properties of Mn,Zn,Sn doped CsPbI_(3)

作　　者：张仁杰 陶红帅 郝启圣 ZHANG Ren-Jie;TAO Hong-Shuai;HAO Qi-Sheng(College of Science,Inner Mongolia University of Technology,Hohhot 010051,China)

机构地区：[1]内蒙古工业大学理学院,呼和浩特010051

出　　处：《原子与分子物理学报》2025年第2期182-188,共7页Journal of Atomic and Molecular 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(2022MS06016,2018LH01010);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)。

摘　　要：采用基于密度泛函理论的第一性原理,计算了本征CsPbI_(3)和Mn、Zn、Sn掺杂体系的形成能、电子结构和光学性质.研究结果表明:Mn、Zn、Sn的掺入减小了材料晶格常数,Mn原子掺入CsPbI_(3)晶体结构使得体系的磁矩由0变为5.00μ_(B),丰富了材料磁性.与Zn掺杂体系相比,Mn、Sn掺杂体系更为稳定.Mn掺杂体系增大了材料带隙,Zn、Sn的掺入使材料带隙分别减小了30.2%和16.2%,有利于电子极化跃迁,但Zn掺入使CsPbI_(3)材料转变为间接带隙半导体.在可见光区域中Mn、Zn、Sn掺杂体均表现出优异的光学性能,Sn掺杂体系效果最佳.这些研究结果为实验方面CsPbI_(3)材料的掺杂改性提供了数据支持,有利于CsPbI_(3)钙钛矿在光电领域的应用.The formation energies,electronic structures and optical properties of intrinsic CsPbI_(3) and Mn-,Zn-,Sn-doped systems are calculated using the first-principles based on Density Functional Theory.The results show that the incorporation of Mn,Zn or Sn decreases the lattice constant of the material.The incorporation of Mn atoms introduces a magnetic moment of 5.00μ_(B) in the crystal structure of CsPbI_(3),which enriches the magnetic properties of the material.Compared with the Zn-doped system,the Mn and Sn doped systems are more stable.The Mn-doped system increases the material band gap,and the incorporation of Zn and Sn decreases the material band gap by 30.2% and 16.2%,respectively,which is beneficial to the electronic polarization transition.However,the incorporation of Zn makes the material transform into a indirect band gap semiconductor,which is not conducive to the development of the photoelectric properties of CsPbI_(3).In the visible light region,Mn-,Zn-and Sn-doped systems demonstrate all excellent optical properties,and Sn-doped system has the best effect.These findings provide valuable information for the doping modification of CsPbI_(3) materials in the experimental aspect,which is beneficial for the application of CsPbI_(3) perovskite in the field of optoelectronics.

关 键 词：CsPbI_(3) 第一性原理 电子结构 光学性质 

分 类 号：O469[理学—凝聚态物理]