Chapter 6: Structural, Electronic, and Optical Properties of Lead Halide Perovskites
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Published:04 Aug 2016
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Series: Energy and Environment
W. Yin, T. Shi, and Y. Yan, in Unconventional Thin Film Photovoltaics, ed. E. Da Como, F. De Angelis, H. Snaith, and A. Walker, The Royal Society of Chemistry, 2016, ch. 6, pp. 177-201.
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Organic–inorganic methylammonium lead halide perovskites have recently emerged as superior solar photovoltaic absorbers. In this chapter, we present our recent theoretical studies on the structural, electronic, and optical properties of metal-halide perovskites, including crystal structures, electronic structures, and the optical absorption coefficient of bulk, point defect, and grain boundaries. The passivation effect of Cl on grain boundaries is proposed. The relation of our theoretical results with the existing experiments as well as current challenges are discussed.
