Electronic Properties of Hydrogenated Hexagonal Boron Nitride (h-BN): DFT Study

Abstract

In this work, we have constructed the hydrogenated hexagonal boron nitride (h-BN) by placing hydrogen atom at different surface sites. The possibility of hydrogen adsorption on the BN surface has been estimated by calculating the adsorption energy. The electronic properties were calculated for different hydrogenated BNs. The theoretical calculation was based on the Density Functional Theory (DFT). The electron-exchange energy was treated within the most conventional functional called generalized gradient approximation. The calculated band gap of pure BN is 3.80 eV. The adsorption of two H-atoms at two symmetrical sites of B and N sites reduces the band gap value to 3.5 eV. However, in all other combination the systems show dispersed band at the Fermi level exhibiting conducting behavior. Moreover, from the analysis of band structure and Density Of States we can conclude that, the hydrogenation tunes the band gap of hexagonal boron nitride.

Hydrogen Storage in Bilayer Hexagonal Boron Nitride: A First-Principles Study

“…H 2 gas is mostly preserved either by liquefaction under high compressing pressure − or by adsorption on the surface or interstitial region of material cavity. − In relation to this, the adsorption of H 2 on the surface of 2D materials has advantages in terms of safe functionality and cost-effectiveness. For the effective utilization of H 2 in fuel cells, the adsorption energy and gravimetric weight percentage on the adsorbent should be sufficiently high. , Recently, vehicles having H 2 fuel cells with a gravimetric weight percentage of 6% were successfully tested .…”