无机钙钛矿材料力学及电子输运性质调控研究  

Modulation study on mechanical and electronic transport properties in inorganic halide perovskites

作　　者：阎立夫 赵伶玲[1] Yan Lifu;Zhao Lingling(Key Laboratory of Energy Thermal Conversion and Control of Ministry of Education, Southeast University, Nanjing 210096,China)

机构地区：[1]东南大学能源热转换及其过程测控教育部重点实验室,南京210096

出　　处：《东南大学学报（自然科学版）》2022年第1期1-8,共8页Journal of Southeast University：Natural Science Edition

基　　金：国家自然科学基金面上资助项目(51776041).

摘　　要：应用第一性原理并结合玻尔兹曼输运理论系统研究了无机钙钛矿CsBX_(3)(B=Ge,Sn,Pb;X=Cl,Br,I)热电材料的力学性质和电子输运性质.结果表明:通过改变X位卤族元素及B位金属元素原子种类,可较好调控无机钙钛矿材料的力学及电子输运性质;随着X位卤族元素原子半径的逐渐减小,无机钙钛矿材料力学性质参数(体积模量、剪切模量、杨氏模量等)逐渐升高,电子输运性质参数(热电功率因子、电子迁移率等)逐渐降低;随着B位金属元素原子半径的逐渐减小,无机钙钛矿材料力学及电子输运性质参数呈升高趋势,但CsSnI_(3)因Sn元素特殊的能级位置而呈现出较低的电子输运性质和力学性质参数;具有最优电子输运性质的材料为CsGeI_(3),室温下其电子迁移率可达255 cm^(2)/(V·s).The mechanical and electronic transport properties of inorganic halide perovskites CsBX_(3)(B=Ge,Sn,Pb;X=Cl,Br,I)were investigated using the First Principles combined with the Boltzmann transport theory.The results show that the mechanical and electronic transport properties can be well tailored by varying the B-site metal and X-site halogen elements.With the decrease of the radii of X-site halogen elements,the mechanical property parameters(bulk modulus,shear modulus,Youngs'modulus and so on)of inorganic perovskites gradually increase,and the electronic transport property parameters(thermoelectric power factor and electronic mobility,etc.)gradually decrease.With the decrease of the radii of B-site elements,the electronic transport property parameters show an upward trend.However,CsSnI_(3) exhibits abnormal low electronic transport properties and mechanical properties because of the special energy level of Sn element.CsGeI_(3) has the optimal electronic transport properties,and its electronic mobility can reach 255 cm^(2)/(V·s)at room temperature.

关 键 词：第一性原理 玻尔兹曼输运理论 无机钙钛矿 力学性质 电子输运性质 

分 类 号：O649[理学—物理化学]