Crystal structure prediction of quasi-two-dimensional lead halide perovskites (CROSBI ID 326120)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Ovčar, Juraj ; Grisanti, Luca ; Mladineo, Bruno ; Djurišić, Aleksandra B. ; Popović, Jasminka ; Lončarić, Ivor
engleski
Crystal structure prediction of quasi-two-dimensional lead halide perovskites
Two-dimensional lead halide perovskites are promising materials for optoelectronics due to the tunability of their properties with the number of lead halide layers and the choice of an organic spacer. Physical understanding for the rational design of materials primarily requires knowledge of crystal structure. Two-dimensional lead halide perovskites are usually prepared in the form of films, complicating the experimental determination of structure. To enable theoretical studies of experimentally unresolvable structures as well as high-throughput virtual screening, we present an algorithm for crystal structure prediction of lead halide perovskites. Using an automatically prepared classical potential we show that our algorithm enables fast access to a structure that can be used for further first-principles studies.
Density functional theory ; Molecular dynamics ;
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
Podaci o izdanju
107 (17)
2023.
174109
12
objavljeno
2469-9950
2469-9969
10.1103/physrevb.107.174109