期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 122, 期 2, 页码 1361-1366出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b10163
关键词
-
资金
- European Research Council (QUEST project)
- ICHEC [tcphy079c]
Density functional theory electronic structures, maximally localized Wannier funcitons and linear response theory are used to compute the electron and hole mobility, It, of both inorganic, Cs-containing, and hybrid, CH3NH3-containing, lead bromide perovskites. When only phonon scattering is considered, we find hole mobilities at room temperature in the 40-180 cm(2) V-1 s(-1) range, in good agreement with experimental data for highly ordered crystals. The electron mobility is about an order of magnitude larger, because low-energy phonons are ineffective over the Pb 6p shell. Most importantly, our parameter-free approach, finds a T-3/2 power-law temperature dependence of which is a strong indication of polaronic transport in these compounds. Our work then offers an independent theoretical validation of the many hypotheses about the polaronic nature of the charge carriers in lead halide perovskites.
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