Strong Dependence of Point Defect Properties in Metal Halide Perovskites on Description of van der Waals Interaction

Strong Dependence of Point Defect Properties in Metal Halide Perovskites on Description of van der Waals Interaction

Weaker than ionic and covalent bonding, van der Waals (vdW) interactions can have a significant impact on structure and function of molecules and materials, including stabilities of conformers and phases, chemical reaction pathways, electro-optical response, electron-vibrational dynamics, etc. Metal...

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Bibliographic Details
Main Author:	Linjie Deng (13169254) (author)
Other Authors:	Jingyi Ran (16438269) (author), Bipeng Wang (7438559) (author), Ariadni Boziki (8554941) (author), Alexandre Tkatchenko (1283865) (author), Jun Jiang (149215) (author), Oleg V. Prezhdo (1235424) (author)
Published:	2024
Subjects:	Biophysics Biochemistry Medicine Genetics Sociology Infectious Diseases Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified van der waals midgap state energies metal halide perovskites high defect tolerance common br vacancy chemical reaction pathways excellent optoelectronic properties widely studied cspbbr soft mhp structure local geometric structure point defect properties primarily ionic compounds mhps depend significantly 3 </ sub optical properties widely investigated point defects vibrational coupling total energy strong dependence stemming largely significant impact optical response nl models interstitial defects including stabilities fundamental bandgap covalent bonding although mhps
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