Proceedings of MATSUS Spring 2024 Conference (MATSUS24)
DOI: https://doi.org/10.29363/nanoge.matsus.2024.264
Publication date: 18th December 2023
This talk summarizes recent advances in tuning layered perovskite materials from a first-principles perspective, covering energy level alignment, spin character of energy levels, manipulating carrier concentrations by heteroatom doping as well as by coherent stimulation of charge oscillations between the organic and inorganic components. Energy level alignments between the organic and inorganic components are satisfactorily covered by large-scale, spin-orbit coupled hybrid density functional theory (HSE06) calculations, with simulation sizes up to several thousand atoms enabled by the FHI-aims code in an accurate all-electron approach. Using chiral organic cations, chirality is imparted to the inorganic part of the system via structural asymmetries and hydrogen bonds, leading to conduction band spin splitting that is characterized by a simple structural descriptor. In order to utilize this and similar effects in devices, manipulating carrier concentrations in the conduction bands and valence bands is an important prerequisite. We study Bi as a potential n-dopant in Pb based layered perovskites, as well as Sn as an effective p-dopant. Direct, large supercell calculations of these substitutions show that n-doping by Bi should be weak but attainable (with 0.55 eV offset to the conduction band edges in phenethylammonium lead iodide, Bi-induced doping levels are not shallow). However, a population of compensating deeper defects appears to limit the experimentally attainable doping efficiency. For Sn, we show that an enhanced tendency of forming Pb vacancies nearby is likely responsible for experimental observations of slight p doping. As a final point, we rationalize experimental observations of laser-controlled coherent charge oscillations in a layered perovskite in terms of electron-phonon coupling, offering a potential model for direct, picosecond control of carrier populations in perovskite materials.
Parts of this work were supported by the Center for Hybrid Organic Inorganic Semiconductors for Energy (CHOISE) an Energy Frontier Research Center funded by the Office of Science, Office of Basic Energy Sciences within the U.S. DOE. Parts of this work were supported under the NSF DMREF program under grant number DMR-1729297.
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