Zhaolong Sun, Nan Gao
College of Mechanical and Civil Engineering, Jilin Agricultural Science and Technology University, Jilin 132101, People's Republic of China.
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, People's Republic of China.
J Phys Condens Matter. 2022 Nov 11;51(2). doi: 10.1088/1361-648X/aca05f.
The nitrogen-vacancy (NV) center in diamond surface is a critical issue in quantum sensors with no sensitivity to surface terminators. We investigate the structural stabilities and electronic properties of boron (B)-N co-terminated diamond (110) surface based on first-principles calculations. The B-N co-terminated diamond (110) surfaces combined with monolayer coverage of hydrogen (H) and fluorine (F) adsorption are dynamically and thermally stable. Remarkably, the H/F mixed (H/F = 1.0) adsorption surface has neither surface spin noise nor surface-related state, and a positive electron affinity of 1.11 eV, thus it could be a prospective candidate for NV-based quantum sensors.
金刚石表面的氮空位（NV）中心是量子传感器中的一个关键问题，对表面终止剂不敏感。我们基于第一性原理计算研究了硼（B）-氮共终止金刚石（110）表面的结构稳定性和电子性质。B-N共终止金刚石（110）表面与单层覆盖的氢（H）和氟（F）吸附相结合，具有动态和热稳定性。值得注意的是，H/F混合（H/F = 1.0）吸附表面既没有表面自旋噪声也没有表面相关态，并且具有1.11 eV的正电子亲和力，因此它可能是基于NV的量子传感器的一个潜在候选者。
