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

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.