Origin of Low Carrier Mobilities in Halide Perovskites

By Samuel Ponc'e, Martin Schlipf, Feliciano Giustino. ACS Energy Letters, 2019

180 citations recorded by the source corpus.

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.

Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering

View Paper: https://www.semanticscholar.org/paper/57aa8e76071ec70cca552719a11a01b9e11c2744