Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, 610054, PR China.
Phys Chem Chem Phys. 2011 Apr 28;13(16):7378-83. doi: 10.1039/c0cp02001j. Epub 2011 Mar 21.
Using density functional calculations, we investigate the geometries, electronic structures and magnetic properties of hexagonal BN sheets with 3d transition metal (TM) and nonmetal atoms embedded in three types of vacancies: V(B), V(N), and V(B+N). We show that some embedded configurations, except TM atoms in V(N) vacancy, are stable in BN sheets and yield interesting phenomena. For instance, the band gaps and magnetic moments of BN sheets can be tuned depending on the embedded dopant species and vacancy type. In particular, embedment such as Cr in V(B+N), Co in V(B), and Ni in V(B) leads to half-metallic BN sheets interesting for spin filter applications. From the investigation of Mn-chain (C(Mn)) embedments, a regular 1D structure can be formed in BN sheets as an electron waveguide, a metal nanometre wire with a single atom thickness.
使用密度泛函计算，我们研究了嵌入 3d 过渡金属（TM）和非金属原子的六角 BN 片的几何形状、电子结构和磁性能，这些原子位于三种类型的空位中：V(B)、V(N)和 V(B+N)。我们表明，除了 V(N)空位中的 TM 原子之外，一些嵌入配置在 BN 片中是稳定的，并产生了有趣的现象。例如，BN 片的带隙和磁矩可以根据嵌入的掺杂剂种类和空位类型进行调节。特别是，Cr 嵌入 V(B+N)、Co 嵌入 V(B)和 Ni 嵌入 V(B)会导致 BN 片呈现半金属特性，这对于自旋过滤应用很有趣。通过对 Mn 链（C(Mn)）嵌入的研究，BN 片中可以形成规则的一维结构，作为电子波导，即具有单个原子厚度的金属纳米线。
