Formamidinium dopant effects on double perovskite Cs2AgBiBr6

The optoelectronic properties of formamidinium CH(NH2)2+ (FA) doped double perovskite Cs2AgBiBr6 with corresponding formula Cs1.875FA0.125AgBiBr6 were investigated based on electronic structures and supercell models. The dopant formation energies, tolerance and octahedral factors support the doped s...

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Bibliographic Details
Published in:International journal of quantum chemistry 2022-02, Vol.122 (4), p.n/a
Main Authors: Zhang, Cai‐Rong, Chen, Hong, Liu, Zi‐Jiang, Zhang, Mei‐Ling, Wang, Wei, Wu, You‐Zhi, Chen, Hong‐Shan
Format: Article
Language:English
Subjects:
charge carrier mobility
Chemistry
Crystals
Current carriers
Dopants
doping
double perovskite Cs2AgBiBr6
Elastic properties
electronic structures
Excitons
formamidinium
Free energy
Heat of formation
Optoelectronics
Perovskites
Physical chemistry
Quantum physics
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Summary:The optoelectronic properties of formamidinium CH(NH2)2+ (FA) doped double perovskite Cs2AgBiBr6 with corresponding formula Cs1.875FA0.125AgBiBr6 were investigated based on electronic structures and supercell models. The dopant formation energies, tolerance and octahedral factors support the doped structures are stable. FA dopant increases band gap about 0.15 eV without introducing dopant states in gap, but also increases the reduced effective masses, exciton binding energies, and elastic constants. However, it decreases exciton energies and charge carrier mobilities. Though the energy barriers among the different FA orientations in Cs1.875FA0.125AgBiBr6 are quite small (
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.26846