Novel Functional Materials of Hydrogen Storage B20N24: A First-Principles Calculation

Abstract

In this paper, a N-rich B–N polymorph named as B20N24 is proposed through first-principles calculations. The stability of the B20N24 polymorph at ambient conditions is confirmed using the phonon dispersion spectra and the Born stability criteria. Electronic properties calculations show that B20N24 exhibits a semiconducting feature, with a 0.87 eV direct band gap derived from HSE06 functions, which is much lower than many other B–N polymorphs. Specifically, owing to its cage-like framework, B20N24 may be used in hydrogen storage at a capacity of ~6.8 wt.%. The B20N24 polymorph enriches the B–N system theoretically, and this polymorph is promising for use in electronic devices and hydrogen storage.