Theoretical Prediction of Chiral 3D Hybrid Organic-Inorganic Perovskites

Long, Guankui1; Zhou, Yecheng2; Zhang, Mingtao3; Sabatini, Randy4; Rasmita, Abdullah1; Huang, Li2; Lakhwani, Girish4; Gao, Weibo1,5,6,7

2019-04-25

10.1002/adma.201807628

ADVANCED MATERIALS   影响因子和分区

0935-9648

1521-4095

Hybrid organic-inorganic perovskites (HOIPs), in particular 3D HOIPs, have demonstrated remarkable properties, including ultralong charge-carrier diffusion lengths, high dielectric constants, low trap densities, tunable absorption and emission wavelengths, strong spin-orbit coupling, and large Rashba splitting. These superior properties have generated intensive research interest in HOIPs for high-performance optoelectronics and spintronics. Here, 3D hybrid organic-inorganic perovskites that implant chirality through introducing the chiral methylammonium cation are demonstrated. Based on structural optimization, phonon spectra, formation energy, and ab initio molecular dynamics simulations, it is found that the chirality of the chiral cations can be successfully transferred to the framework of 3D HOIPs, and the resulting 3D chiral HOIPs are both kinetically and thermodynamically stable. Combining chirality with the impressive optical, electrical, and spintronic properties of 3D perovskites, 3D chiral perovskites is of great interest in the fields of piezoelectricity, pyroelectricity, ferroelectricity, topological quantum engineering, circularly polarized optoelectronics, and spintronics.

3D chiral perovskites chirality transfer circularly polarized optoelectronics theoretical calculations

SCI ; EI

英语

NI期刊

其他

Australian Research Council Centre of Excellence in Exciton Science[CE170100026]

Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics

Chemistry, Multidisciplinary ; Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter

WOS:000465600000012

WILEY-V C H VERLAG GMBH

20191206654350

Calculations ; Chirality ; Circular polarization ; Crystallography ; Molecular dynamics ; Positive ions ; Spintronics ; Structural optimization

Minerals:482.2 ; Electricity: Basic Concepts and Phenomena:701.1 ; Electromagnetic Waves:711 ; Physical Chemistry:801.4 ; Mathematics:921 ; Optimization Techniques:921.5 ; Atomic and Molecular Physics:931.3 ; Crystalline Solids:933.1

MATERIALS SCIENCE

Web of Science

1.Nanyang Technol Univ, Sch Phys & Math Sci, Div Phys & Appl Phys, Singapore 637371, Singapore
2.Southern Univ Sci & Technol SUSTech, Dept Phys, 1088 Xueyuan Rd, Shenzhen 518055, Guangdong, Peoples R China
3.Nankai Univ, Coll Chem, Tianjin 300071, Peoples R China
4.Univ Sydney, Sch Chem, ARC Ctr Excellence Exciton Sci, Sydney, NSW 2006, Australia
5.CNRS Univ Nice NUS NTU Int Joint Res Unit UMI 365, MajuLab, Singapore 637371, Singapore
6.Nanyang Technol Univ, Photon Inst, Singapore 637371, Singapore
7.Nanyang Technol Univ, Ctr Disrupt Photon Technol, Singapore 637371, Singapore

Long, Guankui,Zhou, Yecheng,Zhang, Mingtao,et al. Theoretical Prediction of Chiral 3D Hybrid Organic-Inorganic Perovskites[J]. ADVANCED MATERIALS,2019,31(17).

Long, Guankui.,Zhou, Yecheng.,Zhang, Mingtao.,Sabatini, Randy.,Rasmita, Abdullah.,...&Gao, Weibo.(2019).Theoretical Prediction of Chiral 3D Hybrid Organic-Inorganic Perovskites.ADVANCED MATERIALS,31(17).

Long, Guankui,et al."Theoretical Prediction of Chiral 3D Hybrid Organic-Inorganic Perovskites".ADVANCED MATERIALS 31.17(2019).