基于DFT/TDDFT方法的MAPbI3/RbSnI2Cl和MAPbI2Cl/RbXI3(X=Pb,Sn)异质结构的电子、光学和结构特性研究
DFT/TDDFT study on electronic,optical and structural properties of MAPbI3/RbSnI2Cl and MAPbI2Cl/RbXI3(X=Pb,Sn)heterostructures
SAFAEI ARDAKANI Yadollah 1MORADI Mahmood1
作者信息
- 1. Department of Physics,College of Sciences,Shiraz University,Shiraz 71946-84795,Iran
- 折叠
摘要
运用第一性原理研究了MAPbI2Cl/RbPbI3、MAPbI2Cl/RbSnI3 和MAPbI3/RbSnI2Cl异质结构(MA=CH3NH3)的电子和光学性能.结果表明MAPbI3/RbSnI2Cl和MAPbI2Cl/RbSnI3结构具有半导体特性,其带隙分别为0.19和0.97 eV.通过有效质量计算表明,MAPbI2Cl/RbSnI3和MAPbI3/RbSnI2Cl可应用于光伏元件.此外,能态密度图显示在MAPbI3/RbSnI2Cl的结构中有二维电子气在结处形成.通过绘制z轴上的阴阳离子键长度变化及电势表面的分布情况,表明在MAPbI2Cl/RbSnI3 和MAPbI3/RbSnI2Cl结构中存在类铁体.在三种物质中,反射率函数都具有较大的值且其性质类似于闪亮金属.此外,MAPbI2Cl/RbSnI3和MAPbI3/RbSnI2Cl异质结构在可见光范围内的吸收峰分别位于412和701 nm.
Abstract
Electronic and optical properties of MAPbI2Cl/RbPbI3,MAPbI2Cl/RbSnI3 and MAPbI3/RbSnI2Cl heterostructures(MA=CH3NH3),were studied by first principle approach.Our calculations show that the MAPbI3/RbSnI2Cl and MAPbI2Cl/RbSnI3 structures have semiconductor properties with gaps of 0.19 and 0.97 eV,respectively.The effective masses calculations show that the MAPbI2Cl/RbSnI3 and MAPbI3/RbSnI2Cl can be used in photovoltaic devices.Also,the partial density of energy states(PDOS)diagrams show that in structure of MAPbI3/RbSnI2Cl,the two-dimensional electron gas is formed at the junction.In the following,by plotting the changes in the length of anion-cation bonds in the z direction and analyzing the local distribution of electrical potential surfaces,a ferroelectric-like behavior can be seen in the MAPbI2Cl/RbSnI3 and MAPbI3/RbSnI2Cl structures.Finally,in all cases,the reflectivity functions have large values and behave similar to shiny metals.Also,both MAPbI2Cl/RbSnI3 and MAPbI3/RbSnI2Cl heterostructures have absorption peaks in the visible range that are located at 412 and 701 nm,respectively.
关键词
第一性原理/异质结构/钙钛矿/电子特性/二维电气/铁电行为Key words
first principle calculations/heterostructure/perovskites/electronic properties/two-dimensional electron gas/ferroelectric behavior引用本文复制引用
出版年
2023
NETL
NSTL
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