Electronic Structure and Dynamics of Copper-Doped Indium Phosphide Nanocrystals Studied with Time-Resolved X-ray Absorption and Large-Scale DFT Calculations

Hassan, Asra; Zhang, Xiaoyi; Liu, Cunming; Snee, Preston T.

doi:10.1021/acs.jpcc.8b02124

Title: Electronic Structure and Dynamics of Copper-Doped Indium Phosphide Nanocrystals Studied with Time-Resolved X-ray Absorption and Large-Scale DFT Calculations

Journal Article · Fri Apr 20 00:00:00 EDT 2018 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.8b02124· OSTI ID:1473687

Hassan, Asra ^[1];

^[2]; Liu, Cunming ^[2];

^[1]

Univ. of Illinois at Chicago, Chicago, IL (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

Here, the recent development of time-resolved X-ray absorption spectroscopy (TR-XAS) has opened avenues for fundamental research on doped semiconductors. Reported herein are results on the successful doping of indium phosphide nanocrystals (NCs) with copper and subsequent charactenzation with time-resolved X-ray studies and largescale density functional theory (DFT) calculations. The synthetic protocol that was based on the cluster seed method afforded control of both the doping level and the quantity of NCs produced in a batch. The stability of the colloidal dispersion allowed us to monitor the photophysical properties of copper guest ions with static and TR-XAS at the copper K-edge. These data reveal that copper captures a hole from the photoexcited InP NC, and relaxation to the ground state occurs via multiple timescales likely due to the presence of interior and surface-bound dopant ions as well as recombination with surfaceand defect-trapped electrons. Large-scale DFT calculations reveal a striking dependence of the electronic structure on the ligand coating and other effects such as self-compensation.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; University of Illinois, Chicago

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1473687

Journal Information:: Journal of Physical Chemistry. C, Vol. 122, Issue 20; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
copper
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nanocrystals
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x-ray absorption

Title: Electronic Structure and Dynamics of Copper-Doped Indium Phosphide Nanocrystals Studied with Time-Resolved X-ray Absorption and Large-Scale DFT Calculations

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