GW Band Structures and Carrier Effective Masses of CH3NH3PbI3 and Hypothetical Perovskites of the Type APbI3: A = NH4, PH4, AsH4, and SbH4

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• 作者：Marina R. Filip ; Carla Verdi ; Feliciano Giustino
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：November 12, 2015
• 年：2015
• 卷：119
• 期：45
• 页码：25209-25219
• 全文大小：576K
• ISSN：1932-7455

文摘

Solar cells based on organic鈥搃norganic lead halide perovskites are currently one of the fastest improving photovoltaic technologies. Understanding the fundamental electronic and optical properties of CH₃NH₃PbI₃ and related metal halide perovskites represents a key step in the future development of perovskite optoelectronic devices. Here we study the quasiparticle band structures, band gaps, and effective masses of CH₃NH₃PbI₃ and the hypothetical perovskites NH₄PbI₃, PH₄PbI₃, AsH₄PbI₃, and SbH₄PbI₃ within the GW method, using Wannier interpolation. We find that the quasiparticle band gaps of the hypothetical perovskites decrease as the size of the cation increases, obtaining values of 1.9 eV (NH₄PbI₃), 1.8 eV (PH₄PbI₃), 1.6 eV (AsH₄PbI₃), and 1.4 eV (SbH₄PbI₃). The same trend is followed also by the electron and hole effective masses of these compounds, all of which have values below 0.3 electron masses. By estimating the ideal short-circuit current, the open-circuit voltage, and the theoretical limit for the power conversion efficiency of a solar cell based on these compounds, we find that PH₄PbI₃, AsH₄PbI₃, and SbH₄PbI₃ could improve the performance of solar cells based on CH₃NH₃PbI₃.