Zobrazeno 1 - 10
of 282
pro vyhledávání: '"Brocks, Geert"'
Halide perovskite optoelectronic devices suffer from chemical degradation and current-voltage hysteresis induced by migration of highly mobile charged defects. Atomic scale molecular dynamics simulations can capture the motion of these ionic defects,
Externí odkaz:
http://arxiv.org/abs/2409.16051
Publikováno v:
J. Phys. Chem. Lett. 15 (2024), 8057-8064
With the use of chiral organic cations in two-dimensional metal halide perovskites, chirality can be induced in the metal halide layers, which results in semiconductors with intriguing chiral optical and spin-selective transport properties. The chira
Externí odkaz:
http://arxiv.org/abs/2405.18643
Publikováno v:
Phys. Rev. B 108, 235122, 2023
Perovskite oxides are known to exhibit many magnetic, electronic and structural phases as function of doping and temperature. These materials are theoretically frequently investigated by the DFT+U method, typically in their ground state structure at
Externí odkaz:
http://arxiv.org/abs/2312.06492
Chiral metal halide perovskites have emerged as promising optoelectronic materials for emission and detection of circular polarized visible light. Despite chirality being realized by adding chiral organic cations or ligands, the chiroptical activity
Externí odkaz:
http://arxiv.org/abs/2309.14002
Ruddlesden-Popper hybrid iodide 2D perovskites are put forward as stable alternatives to their 3D counterparts. Using first-principles calculations, we demonstrate that equilibrium concentrations of point defects in the 2D perovskites PEA$_2$PbI$_4$,
Externí odkaz:
http://arxiv.org/abs/2210.03415
Lattice defects affect the long-term stability of halide perovskite solar cells. Whereas simple point defects, i.e., atomic interstitials and vacancies, have been studied in great detail, here we focus on compound defects that are more likely to form
Externí odkaz:
http://arxiv.org/abs/2209.03484
Mixed iodine-bromine perovskites used in solar cells undergo below a critical temperature an intrinsic demixing into phases with different iodine-bromine compositions. In addition, under illumination they show nucleation of an iodine-rich phase. We p
Externí odkaz:
http://arxiv.org/abs/2208.10621
Autor:
Wong, Ping Kwan Johnny, Zhang, Wen, Bussolotti, Fabio, Yin, Xinmao, Herng, Tun Seng, Zhang, Lei, Huang, Yu Li, Vinai, Giovanni, Krishnamurthi, Sridevi, Bukhvalov, Danil W, Zheng, Yu Jie, Chua, Rebekah, Diaye, Alpha T N, Morton, Simon A., Yang, Chao-Yao, Yang, Kui-Hon Ou, Torelli, Piero, Chen, Wei, Goh, Kuan Eng Johnson, Ding, Jun, Lin, Minn-Tsong, Brocks, Geert, de Jong, Michel P, Neto, Antonio H Castro, Wee, Andrew Thye Shen
Publikováno v:
Adv. Mater. 2019, 31, 1901185
Monolayer VSe2, featuring both charge density wave and magnetism phenomena, represents a unique van der Waals magnet in the family of metallic two-dimensional transition-metal dichalcogenides (2D-TMDs). Herein, by means of in-situ microscopic and spe
Externí odkaz:
http://arxiv.org/abs/2206.02427
Defects in halide perovskites play an essential role in determining the efficiency and stability of the resulting optoelectronic devices. Here, we present a systematic study of intrinsic point defects in six primary metal halide perovskites, MAPbI$_3
Externí odkaz:
http://arxiv.org/abs/2112.15251
A ReaxFF molecular dynamics study of hydrogen diffusion in ruthenium -- the role of grain boundaries
Autor:
Onwudinanti, Chidozie, Pols, Mike, Brocks, Geert, Koelman, Vianney, van Duin, Adri C. T., Morgan, Thomas, Tao, Shuxia
Ruthenium thin films can serve as protective caps for multi-layer extreme ultraviolet mirrors exposed to atomic hydrogen. Hydrogen permeation through ruthenium is problematic as it leads to blisters on the mirrors. H has been shown to exhibit low sol
Externí odkaz:
http://arxiv.org/abs/2110.00440