Defect Tolerance Mechanism Revealed! Influence of Polaron Occupied Surface Trap States on CsPbBr 3 Nanocrystal Photoluminescence: Ab Initio Excited-State Dynamics

Forde, Aaron; Kilin, Dmitri

doi:10.1021/acs.jctc.1c00691

Defect Tolerance Mechanism Revealed! Influence of Polaron Occupied Surface Trap States on CsPbBr ₃ Nanocrystal Photoluminescence: Ab Initio Excited-State Dynamics

Journal Article · 19 October 2021 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/acs.jctc.1c00691· OSTI ID:1981878

Forde, Aaron ^[1]; ^[2]

Department of Materials Science and Nanotechnology, North Dakota State University, Fargo, North Dakota 58102, United States
Department of Chemistry and Biochemistry, North Dakota State University, Fargo, North Dakota 58102, United States

Not provided.

Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 1981878

Journal Information:: Journal of Chemical Theory and Computation, Vol. 17, Issue 11; ISSN 1549-9618

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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