卤化物
电子迁移率
半导体
纤锌矿晶体结构
材料科学
二极管
声子
光电子学
原子单位
电子
化学物理
化学
凝聚态物理
无机化学
物理
结晶学
量子力学
六方晶系
作者
Samuel Poncé,Martin Schlipf,Feliciano Giustino
出处
期刊:ACS energy letters
[American Chemical Society]
日期:2019-01-11
卷期号:4 (2): 456-463
被引量:134
标识
DOI:10.1021/acsenergylett.8b02346
摘要
Halide perovskites constitute a new class of semiconductors that hold promise for low-cost solar cells and optoelectronics. One key property of these materials is the electron mobility, which determines the average electron speed due to a driving electric field. Here we elucidate the atomic-scale mechanisms and theoretical limits of carrier mobilities in halide perovskites by performing a comparative analysis of the archetypal compound CH3NH3PbI3, its inorganic counterpart CsPbI3, and a classic semiconductor for light-emitting diodes, wurtzite GaN, using cutting-edge many-body ab initio calculations. We demonstrate that low-energy longitudinal-optical phonons associated with fluctuations of the Pb–I bonds ultimately limit the mobility to 80 cm2/(V s) at room temperature. By extending our analysis to a broad class of compounds, we identify a universal scaling law for the carrier mobility in halide perovskites, and we establish the design principles to realize high-mobility materials.
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