Optimizing diamond's electronic band structure via defect engineering for enhanced HER and OER catalysis

MM Abodouh, GE Khedr, NK Allam - International Journal of Hydrogen …, 2024 - Elsevier
International Journal of Hydrogen Energy, 2024Elsevier
Diamond is a fascinating material with exceptional optical and electronic properties, making
it a highly desirable material for various applications. Herein, the effect of various types of
defects and their concentration the optical and electronic properties of diamond is
investigated and discussed. Using Boron and Nitrogen as dopants, we demonstrate how the
electronic band structure can be tailored to achieve specific optical and electronic properties
without compromising the crystal structure. Furthermore, Hydrogen interstitial defects enable …
Abstract
Diamond is a fascinating material with exceptional optical and electronic properties, making it a highly desirable material for various applications. Herein, the effect of various types of defects and their concentration the optical and electronic properties of diamond is investigated and discussed. Using Boron and Nitrogen as dopants, we demonstrate how the electronic band structure can be tailored to achieve specific optical and electronic properties without compromising the crystal structure. Furthermore, Hydrogen interstitial defects enable the manipulation of the band structure and provide a better understanding of the correlation between band structure, density of states, and optical properties. Moreover, the validity of selected structures with high desirable electronic and optical properties as Hydrogen and oxygen evolution catalysts was explored and discussed.
Elsevier
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