Abstract

We have studied the electronic and magnetic properties of Nickel doped hexagonal boron nitride (h-BN) by using spin polarized density functional theory (DFT) method of calculations within DFT-D2 approach. The calculations have shown that Nickel doped in Boron (B) site of h-BN (Ni_B) has no gap for up spin electronic states but has definite optical band gap (0.98 eV) for down spin states indicating that the material is half metallic in nature. However, Ni doped on Nitrogen (N) site of h-BN (Ni_N) shows certain optical band gap for both the spin orientations, (1.04 eV) for up spin states and (2.60 eV) for down spin states. This band structure resembles with a semiconductor in nature with overall energy gap, E_g = 0.72 eV. The values of formation energy on B site and N site are found to be 5.73 and 7.73 eV respectively indicating that the defect at B site is more probable. The density of states (DOS) calculations find asymmetric distribution of DOS for spin-up and spin-down electrons at both the sites. This implies that the doped h-BN system is magnetic.

Graphical abstract

中文翻译：

---

镍掺杂六方氮化硼（h-BN）的电子和磁性的第一性原理研究

摘要

我们已经使用DFT-D2方法中的自旋极化密度泛函理论（DFT）方法计算了镍掺杂六方氮化硼（h-BN）的电子和磁性。计算表明，掺杂在h-BN（Ni _B）的硼（B）位置上的镍对于上旋电子态没有间隙，但是对于下旋电子态具有确定的光学带隙（0.98 eV），表明该材料是半金属在自然界。然而，掺杂在h-BN的氮（N）位置上的Ni（Ni _N）对于自旋取向都显示出一定的光学带隙，对于向上自旋态（1.04 eV）和对于向下自旋态（2.60 eV）。该能带结构类似于半导体，其自然能隙为E _g= 0.72 eV。发现B位和N位上的形成能的值分别为5.73和7.73eV，表明B位处的缺陷更可能。状态密度（DOS）计算发现两个位置上的自旋和自旋电子的DOS不对称分布。这意味着掺杂的h-BN系统是磁性的。

图形概要