English

Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach

Materials Science 2016-11-10 v1
Authors: Zeyu Deng , Fengxia Wei , Shijing Sun , Gregor Kieslich , Anthony K. Cheetham , Paul D. Bristowe
View on arXiv ↗ PDF ↗ DOI ↗

Abstract

Density functional theory screening of the hybrid double perovskites (MA)2BIBiX6 (BI=K,Cu,Ag,Tl; X=Cl,Br,I) shows that systems with band gaps similar to those of the MAPbX3 lead compounds can be expected for BI=Cu,Ag,Tl. Motivated by these findings, (MA)2TlBiBr6, isoelectronic with MAPbBr3, was synthesised and found to have a band gap of ~2.0eV.

Keywords

hybrid double perovskites lead-free density functional theory band gap computational-experimental approach

Cite

@article{arxiv.1606.02916,
  title  = {Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach},
  author = {Zeyu Deng and Fengxia Wei and Shijing Sun and Gregor Kieslich and Anthony K. Cheetham and Paul D. Bristowe},
  journal= {arXiv preprint arXiv:1606.02916},
  year   = {2016}
}

Related papers

View all related →
Materials Science · Physics
The Synthesis, Structure and Electronic Properties of a Lead-Free Hybrid Inorganic-Organic Double Perovskite (MA)2KBiCl6 (MA = methylammonium)
Fengxia Wei, Zeyu Deng, Shijing Sun, Fei Xie +5
2016-11-10
Materials Science · Physics
Electronic and gap properties of lead-free perfect and mixed hybrid halide perovskites: An \textit{ab-initio} study
A. Koliogiorgos, S. Baskoutas, I. Galanakis
2017-07-10
Materials Science · Physics
Computational Study of Defect variant Perovskites A2BX6 for Photovoltaic Applications
M. Faizan, K. C. Bhamu, S. H. Khan, G. Murtaza +1
2020-04-24
Applied Physics · Physics
Optoelectronic Study of (MA)$_2$NaBiX$_6$ (MA= methylammonium; X=Cl,Br, I) Hybrid Double Perovskites by Ab initio Simulation
A. Johnson, T. J. Ikyumbur, F. Gbaorun
2023-06-13
Materials Science · Physics
High-Throughput Screening for Band gap Engineering by Sublattice Mixing of Cs$_2$AgBiCl$_6$ from First-Principles
Deepika Gill, Preeti Bhumla, Manish Kumar, Saswata Bhattacharya
2021-06-07
Materials Science · Physics
First-principles Studies on Structural, Electronic, Optical and Mechanical Properties of Inorganic CS2NaTlX6 (X = F, Cl, Br) Double Halide Perovskites
Mohammed Mehedi Hasan, Nazmul Hasan, Alamgir Kabir
2023-02-07
Materials Science · Physics
Intermediate Bands in Zero-Dimensional Antimony Halide Perovskites
David A. Egger
2018-09-21
Applied Physics · Physics
Investigation of (CsMA)NaBiX$_6$ (MA= methylammonium; X=Cl,Br, I) Organic-Inorganic Hybrid Double Perovskites for Optoelectronic Applications: A First Principles Study
A. Johnson, B. A. Ikyo, T. J. Ikyumbur, F. Gbaorun +1
2023-06-14
Materials Science · Physics
Cs$_2$InAgCl$_6$: A new lead-free halide double perovskite with direct band gap
George Volonakis, Amir A. Haghighirad, Rebecca L. Milot, Weng H. Sio +6
2017-01-26
Materials Science · Physics
Large dynamic scissoring mode displacements coupled to band gap opening in Hybrid Perovskites
Tobias A. Bird, Jungshen Chen, Manila Songvilay, Chris Stock +3
2021-08-13
Materials Science · Physics
Design of Low Band Gap Double Perovskites from First Principles
Robert F. Berger, Jeffrey B. Neaton
2012-11-07
Materials Science · Physics
Lead-Free Halide Double Perovskites via Heterovalent Substitution of Noble Metals
George Volonakis, Marina R. Filip, Amir Abbas Haghighirad, Nobuya Sakai +3
2016-03-07
Materials Science · Physics
Computational Study of Halide Perovskite-Derived A$_2$BX$_6$ Inorganic Compounds: Chemical Trends in Electronic Structure and Structural Stability
Yao Cai, Wei Xie, Hong Ding, Yan Chen +6
2017-06-28
Materials Science · Physics
Investigation of the lead-free double perovskites Cs2AgSbX6 (X= Cl, Br, I) for optoelectronic and thermoelectric applications
G. Murtaza
2022-05-31
Materials Science · Physics
Discarded gems: Thermoelectric performance of materials with band gap emerging at the hybrid-functional level
Kristian Berland, Ole Martin Løvvik, Rasmus Tranås
2021-09-15
Materials Science · Physics
Comparative Investigation of MAPbBr$_x$I$_{1-x}$ and SbH$_4$Br$_x$I$_{1-x}$ Perovskites: Electronic and Structural Properties
Veysel Çelik
2025-04-09
Materials Science · Physics
Lead-free antiperovskite derivatives Ba$_3$MA$_3$ (M = P, As, Sb, Bi; A = Cl, Br, I): Next-gen materials for optoelectronics
Surajit Adhikari, Aftab Alam, Priya Johari
2026-04-03
Materials Science · Physics
A Nanocrystal Synthesis Derived Approach to Silver Bismuth Iodide Layered Double Perovskites with Aliphatic Amines: (CnH(2n+1)NH3)4AgBiI8
Pascal Rusch, Ann Mary Antony, Meenakshi Pegu, Meysoun Jabrane +8
2026-03-02
Materials Science · Physics
First-Principles Study Lead-Free Halide Double Perovskite Cs2RhAgX6 and Cs2IrAgX6 (X = Cl, Br and I)
Yue Kuai, Changcheng Chen, Pengfei Lu
2024-11-01
Materials Science · Physics
Backward Mapping from Device Targets to Chemical Genomes for Interpretable Discovery of Phase-Stable Lead-Free Double Perovskites with DFT-Validated Design Rules
Nafis Ahtasum, Sohanur Rahman Sohan, Md. Mostaq Ahmed Himel, Md. Zahid Hassan +2
2026-05-22
Materials Science · Physics
Tailoring the Optoelectronic, Photocatalytic, Thermoelectric and Thermodynamic Properties of Halides Li2InBiX6 (X = Cl, Br, I) for Energy Conversion: A DFT Study
Huda A. Alburaih, Sikander Azam, N. A. Noor, A. Laref +1
2026-04-10
Materials Science · Physics
Conduction band tuning by controlled alloying of Fe into Cs2AgBiBr6 double perovskite powders
Huygen J. Jobsis, Kostas Fykouras, Joost W. C. Reinders, Jacco van Katwijk +6
2023-07-25
Materials Science · Physics
DFT exploration of novel direct band gap semiconducting halide double perovskites, A2AgIrCl6 (A = Cs, Rb, K), for solar cells application
M. A. Rayhan, M. M. Hossain, M. M. Uddin, S. H. Naqib +1
2024-10-21
Materials Science · Physics
Synthesis, Crystal Structure and Properties of a Perovskite-Related Bismuth Phase, (NH4)3Bi2I9
Shijing Sun, Satoshi Tominaka, Jung-Hoon Lee, Fei Xie +2
2015-09-29
Materials Science · Physics
Optical and Electronic Properties of Double Perovskite Ba2ScSbO6
Rajyavardhan Ray, A K Himanshu, Uday Kumar, Pintu Sen +3
2016-06-22