Journal
ACS APPLIED ELECTRONIC MATERIALS
Volume 4, Issue 6, Pages 2747-2752Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsaelm.2c00255
Keywords
heterojunction; wide bandgap; dielectric-dependent hybrid functional; band offset; density functional theory
Funding
- National Natural Science Foundation of China [61874069, 52130204, 12074241, 11929401]
- Austrian Research Promotion Agency (FFG) [870024]
- Science and Technology Commission of Shanghai Municipality [19010500500, 20501130600, 21JC1402700]
- Key Research Project of Zhejiang Laboratory [2021PE0AC02]
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Ultrawide-bandgap semiconductor heterojunctions Sc2O3/GaN and theta-Al2O3/GaN were studied using density functional theory (DFT). The dielectric-dependent hybrid (DDH) functional, which accurately describes the dielectric screening in wide-bandgap materials, was used. The calculated band gaps matched with experimental measurements, and both heterojunctions exhibited type-I band alignments with specific valence/conduction band offsets. This study provides a method for predicting band offsets in other wide-bandgap semiconductor heterojunctions.
Ultrawide-bandgap semiconductor heterojunctions Sc2O3/GaN and theta-Al2O3/GaN are explored in the framework of density functional theory (DFT). The dielectric-dependent hybrid (DDH) functional, which is superior to other semilocal hybrid functionals in describing the dielectric screening that is dominant in wide-bandgap materials, is adopted in this study. The calculated band gaps of GaN, Sc2O3, and theta-Al2O3 can be well matched to the existing experimental measurements. Both Sc2O3/GaN and theta-Al2O3/GaN heterojunctions present type-I band alignments, and the valence/conduction band offsets of the Sc2O3/GaN and theta-Al(2)O(3)d/GaN heterojunctions exhibit the values of 0.93/1.89 and 2.25/0.95 eV, respectively. The computational methods and procedures could be used to predict the band offsets of other wide-bandgap semiconductor heterojunctions.
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