Boron vacancy color center in diamond: Ab initio study

Abstract

The color centers in diamond are crucial for emerging single-photon sources, quantum technologies, and biological sensors. Even though boron is commonly used as a dopant for diamond, its functionality as a vacancy color center depends on the capability to excite electrons optically between the well-defined gap states. Here we show by using density functional theory calculations that the negatively charged boron-vacancy (BV−1) center in diamond possesses such well-isolated gap states and enables the spin-conserved triplet excitation. Formation energy of different charge states of boron vacancy center is calculated by including the corrections of electrostatic interactions between the periodic images of the charged defects and the defect-induced bands shift. Wavefunctions of diamond BV−1 center defect states are elucidated and its zero phonon line is calculated as 3.22 eV. These characteristics manifest that the BV−1 center can be harnessed as an alternative promising color center for diamonds.