Abstract

We performed the DFT calculation to study the structural, electronic, magnetic, and mechanical properties of the vanadium-doped h-BN monolayer. Although the pristine h-BN is an intrinsically non-magnetic compound, magnetism is induced by doping a V atom on the boron site (B-site). Moreover, the doping of the V atom in the B-site changes the structure from the planer to a distorted buckled h-BN structure and alters the electronic and mechanical properties. The asymmetry in the spin-up and spin-down electronic states leaves a signature of magnetism in the doped system. DFT \( + \) U calculations show that the V-doped system is a semiconductor for up spin states with a bandgap of 1.66 eV and a wide bandgap semiconductor for down spin states with a bandgap of 3.54 eV. A total magnetic moment of 2.0 \( \mu _{B} \) is mainly observed due to the d orbital of the V atom. Further, mechanical properties analysis of the doped system shows that Young’s modulus decreases whereas the Poisson ratio increases in comparison to the pristine structure. It concludes the monolayer is softened by the doping due to the weakening of the covalent bond.

Graphic abstract

中文翻译：

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钒掺杂氮化硼单层的结构、电子、磁性和机械性能

摘要

我们进行了 DFT 计算来研究钒掺杂的 h-BN 单层的结构、电子、磁和机械性能。虽然原始的 h-BN 是一种本质上非磁性的化合物，但通过在硼位（B 位）上掺杂 V 原子来诱导磁性。此外，B 位中 V 原子的掺杂将结构从平面改变为扭曲的屈曲 h-BN 结构，并改变了电子和机械性能。自旋向上和自旋向下电子态的不对称性在掺杂系统中留下了磁性特征。DFT \( + \) U 计算表明，V 掺杂系统是一种带隙为 1.66 eV 的向上自旋态的半导体和一种带隙为 3.54 eV 的向下自旋态的宽带隙半导体。总磁矩 2.0\( \mu _{B} \)主要由于V 原子的d轨道而被观察到。此外，掺杂系统的机械性能分析表明，与原始结构相比，杨氏模量降低，而泊松比增加。它得出结论，由于共价键的减弱，单层被掺杂软化。

图形摘要