Tailoring the Electronic Structures and Spectral Properties of ZnO with Irradiation Defects Generated Under Intense Electronic Excitation: A Combined Experimental and DFT Approach

Han, Xinqing; Li, Runhan; Pan, Shangfa; Liu, Yong; Niu, Chengwang; Crespillo, Miguel L.; Zarkadoula, Eva; Liu, Peng

doi:10.1002/adfm.202405885

Title: Tailoring the Electronic Structures and Spectral Properties of ZnO with Irradiation Defects Generated Under Intense Electronic Excitation: A Combined Experimental and DFT Approach

Journal Article · 09 May 2024 · Advanced Functional Materials

DOI: https://doi.org/10.1002/adfm.202405885 · OSTI ID:2361201

Han, Xinqing ^[1]; Li, Runhan ^[2]; Pan, Shangfa ^[1]; Liu, Yong ^[2]; Niu, Chengwang ^[2]; Crespillo, Miguel L. ^[3];

^[4];

^[1]

Shandong Univ., Jinan (China). Key Lab. of Particle Physics and Particle Irradiation (MOE)
Shandong Univ., Jinan (China)
Univ. of Tennessee, Knoxville, TN (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)

Here, the relationship between the composition of the internal defect states, spectral properties, and correlated electronic structures of wurtzite zinc oxide (ZnO) crystals under 645 MeV Xe³⁵⁺ irradiation is systematically investigated, employing experimental characterizations combined with first-principle calculations. Based on the ion irradiation-induced thermal expansion and relaxation processes, the high concentration of vacancy/interstitial defects produced from the transient disordered phase in molten track states trigger photoelectric changes, as follows: i) the generation of internal defect states effectively reduces the intrinsic bandgap (3.25 eV → 2.66 eV); ii) a large number of defective active sites inhibits the recombination between electron–hole pairs, causing dark conductance and photoconductance to increase with increasing damage levels until optimal fluence is achieved. Based on the density functional theory (DFT) with the GGA + U (GGA = generalized gradient approximation) method, the defective models associated with the different electronic structures, density of states, formation energy, and the nature of the chemical bonding are established. The narrowing of the bandgap observed experimentally and the enhancement of carrier concentration originating from the internal electron defect states are qualitatively verified, therefore laying the foundation for designing future nanoscale photoelectronic devices and microelectronics applications.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 2361201

Journal Information:: Advanced Functional Materials, Journal Name: Advanced Functional Materials Journal Issue: 42 Vol. 34; ISSN 1616-301X

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
density functional theory
electronic structures
intense electronic excitation
microstructure formation
spectral decomposition

Title: Tailoring the Electronic Structures and Spectral Properties of ZnO with Irradiation Defects Generated Under Intense Electronic Excitation: A Combined Experimental and DFT Approach

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