PNNL

Abstract

Using density functional theory, a series of calculations of structural and electronic properties of hydrogen vacancies in a fully hydrogenated boron nitride (fH-BN) layer were conducted. By dehydrogenating the fH-BN structure, B-terminated vacancies can be created which induce complete spin polarization around the Fermi level, irrespective of the vacancy size. On the contrary, the fH-BN structure with N-terminated vacancies can be a small-gap semiconductor, a typical spin gapless semiconductor, or a metal depending on the vacancy size. Utilizing such vacancy-induced band gap and magnetism changes, possible applications in spintronics are proposed, and a special fH-BN based quantum dot device is designed.