The underappreciated lone pair in halide perovskites underpins their unusual properties
نویسندگان
چکیده
منابع مشابه
Photoferroelectric and Photopiezoelectric Properties of Organometal Halide Perovskites.
Piezoelectrics play a critical role in various applications. The permanent dipole associated with the molecular cations in organometal halide perovskites (OMHPs) may lead to spontaneous polarization and thus piezoelectricity. Here we explore the piezoelectric properties of OMHPs with density functional theory. We find that the piezoelectric coefficient depends sensitively on the molecular order...
متن کاملExperimental and theoretical optical properties of methylammonium lead halide perovskites.
The optical constants of methylammonium lead halide single crystals CH3NH3PbX3 (X = I, Br, Cl) are interpreted with high level ab initio calculations using the relativistic quasiparticle self-consistent GW approximation (QSGW). Good agreement between the optical constants derived from QSGW and those obtained from spectroscopic ellipsometry enables the assignment of the spectral features to thei...
متن کاملLone pair effect, structural distortions, and potential for superconductivity in Tl perovskites.
Drawing the analogy to BaBiO3, we investigate via ab initio electronic structure calculations potential new superconductors of the type ATlX3 with A = Rb and Cs and X = F, Cl, and Br, with a particular emphasis on RbTlCl3. On the basis of chemical reasoning, supported by the calculations, we show that Tl-based perovskites have structural and charge instabilities driven by the lone pair effect, ...
متن کاملCharge carrier mobility in hybrid halide perovskites
The charge transport properties of hybrid halide perovskites are investigated with a combination of density functional theory including van der Waals interaction and the Boltzmann theory for diffusive transport in the relaxation time approximation. We find the mobility of electrons to be in the range 5-10 cm(2)V(-1)s(-1) and that for holes within 1-5 cm(2)V(-1)s(-1), where the variations depend...
متن کاملLarge polarons in lead halide perovskites
Lead halide perovskites show marked defect tolerance responsible for their excellent optoelectronic properties. These properties might be explained by the formation of large polarons, but how they are formed and whether organic cations are essential remain open questions. We provide a direct time domain view of large polaron formation in single-crystal lead bromide perovskites CH3NH3PbBr3 and C...
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ژورنال
عنوان ژورنال: MRS Bulletin
سال: 2020
ISSN: 0883-7694,1938-1425
DOI: 10.1557/mrs.2020.142