First-principles calculations of iodine-related point defects in CsPbI3

6533b7d5fe1ef96bd1263f31

RESEARCH PRODUCT

First-principles calculations of iodine-related point defects in CsPbI3

Alessandro Senocrate Alessandro Senocrate Eugene A. Kotomin Eugene A. Kotomin Robert A. Evarestov Joachim Maier

subject

Materials science Band gap General Physics and Astronomy 02 engineering and technology Electron hole Electronic structure hole 010402 general chemistry migration 7. Clean energy 01 natural sciences Molecular physics interstitial-oxygen halide perovskites :NATURAL SCIENCES:Physics [Research Subject Categories]creation Physical and Theoretical Chemistry diffusion methylammonium lead iodide 021001 nanoscience & nanotechnology Alkali metal Crystallographic defect centers 0104 chemical sciences Hybrid functional Frenkel defect simulations 0210 nano-technology ion conduction Excitation

description

Many thanks to A. Lushchik, A. Popov and R. Merkle for numerous fruitful discussions. This study was partly supported by the Latvian Council for Science (grant LZP-2018/1-0147 to EK). R.A.E acknowledges the assistance of the University Computer Center of Saint-Petersburg State University for high-performance computations.

year	journal	country	edition	language
2019-01-01

10.1039/c9cp00414a https://dspace.lu.lv/dspace/handle/7/52635

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