Neural network approach to diffusion of B and N adatoms on the Pt(111) surface

Artificial neural network boasts an outstanding class in terms of its performance and efficiency and is being spread widely in most fields of physics. We report our investigation of the diffusions of boron and nitrogen adatoms on the Pt(111) surface by performing molecular dynamics simulations equipped with machine-learned potentials. Platinum is commonly used as a substrate for the growth of hexagonal boron nitride (h-BN) thin films, and the diffusion of B and N atoms on the substrate, which are decomposed from the precursor molecules, plays important roles in the initial stages of h-BN growth. The two-dimensional potential energy surfaces and the trajectories of the B and N adatoms are consistent with the DFT calculation. The Arrhenius plots of the diffusion coefficients produce the diffusion barriers of the B and N adatoms on Pt(111), which agree well with the DFT barriers.     

Synthesis of hexagonal boron nitride films by dual temperature zone low-pressure chemical vapor deposition

Hexagonal boron nitride (h-BN) films are synthesized by dual temperature zone low-pressure chemical vapor deposition (LPCVD) through using a single ammonia borane precursor on non-catalytic c-plane Al₂O₃ substrates. The grown films are confirmed to be h-BN films by various characterization methods. Meanwhile, the growth rates and crystal quality of h-BN films at different positions in the dual temperature zone are studied. It is found that the growth rates and crystal quality of the h-BN films at different positions on the substrate are significantly different. The growth rates of the h-BN thin films show their decreasing trends with the rearward position, while the crystal quality is improved. This work provides an experimental basis for the preparation of large area wafer thick h-BN films by LPCVD.     

第一性原理计算Co/h-BN界面上的微弱Dzyaloshinsky-Moriya相互作用

用密度泛函理论的第一性原理计算程序VASP在广义布洛赫条件下计算了Co/h-BN反方向的自旋螺旋能量与波矢的色散关系E(q)与E(-q).E(q)与E(-q)能量之差反映了Co/h-BN界面上下层之间空间反演对称性破缺引起的Dzyaloshinsky-Moriya相互作用(DMI)的大小.通过海森伯作用(HBI)模型与DMI模型拟合计算值,得到Co原子间各近邻的HBI参数J_1—J_4及DMI参数d_1,d_2.在Co/h-BN中,J_1为负值起完全主导作用,J_3比J_1小一个量级,其他参数接近于0.因此,Co/h-BN的基态是三角反铁磁,而DMI很微弱.根据这种性质,h-BN可以作为其他DMI界面的覆盖层.     

铜箔碳掺杂对化学气相沉积生长的六方氮化硼中含碳色心的高效制备及其调控

缺陷和掺杂对材料的力学、 电子和光学性能均具有重要影响. 六方氮化硼(Hexagonal Boron Nitride, hBN)由于具有a6 eV 的宽带隙, 其中的点缺陷可以在带隙内产生发射波长覆盖近紫外-近红外波段的室温稳定发光的深能级色心, 是量子光源等光学的理想载体. 近年来的实验和理论研究表明, 碳缺陷是h-BN 可见光波段单光子发射的主要可能来源之一; 然而, 当前对h-BN 中碳缺陷的有效制备和精确调控仍存在挑战. 本文报道了一种有效方法, 通过在化学气相沉积(Chemicalvapordeposition, CVD) 过程中预先控制用于催化生长h-BN 的铜箔衬底中的碳含量, 制备得到了不同密度的零声子发射(Zero-phononlines, ZPL)波长位于626±3 nm 的色心; 此外, 我们还观察到气氛退火对色心发光显著的调控作用. 该色心优良的单色性和可调控性有助于推动基于h-BN 的量子光源和光子学器件的潜在应用, 对理解h-BN 中碳缺陷的形成亦具有重要意义.