论文标题
双层六角硼(H-BN)在B和N位点的空置缺陷上引起的铁磁性
Induced Ferromagnetism in bilayer Hexagonal Boron Nitride (h-BN) on vacancy defects at B and N sites
论文作者
论文摘要
我们使用密度功能理论(DFT)研究了双层AB堆叠硼(H-BN)中双层AB的电子和光学性质。状态(DOS)和电子带结构的密度表明,双层H-BN中的硼空位会导致磁性和导电状态。带隙的能量范围从原始BN双层的4.56 eV到双层中单个氮空位的0.12 eV。考虑到存在1,3,4-boron空位,观察到半金属特征。但是,2-poron空位配置产生了金属特征。 1,2,3,4-氮空位的双层具有0.39、0.33、0.28和0.12EV的带隙,这显着小于原始带隙。 b和n空缺也诱导了H-BN双层中的铁磁性。如果有4段空缺配置,硼空置系统的最大磁矩为6.583UB。在氮空缺系统的情况下,4.926ub用于4氮空位配置。该系统的光学响应是根据原始和缺陷配置的吸收系数,折射率和介电常数表示的。能量范围0.9-1.4 eV和能量范围内的氮空系统中硼的介电常数的负值0.5-0.8 eV为负索引光学材料提供了机会。当前的研究表明,双层H-BN中的B和N空缺可能在基于纳米结构的电子,光电子和自旋式设备中具有潜在的应用。
We investigated the electronic and optical properties of bilayer AB stacked Boron and Nitrogen vacancies in hexagonal Boron Nitride (h-BN) using density functional theory (DFT). The density of states (DOS) and electronic band structure showed that Boron vacancy in bilayer h-BN results in a magnetic and conducting ground state. The band gap energy ranges from 4.56 eV for the pristine BN bilayer to 0.12 eV for a single Nitrogen vacancy in the bilayer. Considering the presence of 1,3,4-Boron vacancy, half metallic character is observed. However, the 2-boron vacancy configuration resulted in metallic character. The bilayers with 1,2,3,4- Nitrogen vacancy has a band gap of 0.39, 0.33, 0.28 and 0.12eV respectively, which is significantly less than the pristine band gap. Also B and N vacancy induces ferromagnetism in the h-BN bilayer. The maximum total magnetic moment for the Boron vacant system is 6.583uB in case of 4-Boron vacancy configuration. In case of Nitrogen vacancy system it is 3.926uB for 4-Nitrogen vacancy configuration. The optical response of the system is presented in terms of the absorption coefficient, refractive index and dielectric constant for pristine as well as the defective configurations. Negative value of dielectric constant for Boron vacant system in the energy range 0.9-1.4 eV and for Nitrogen vacant system in the energy range 0.5-0.8 eV opens an opportunity for it to be utilized for negative index optical materials. The current study shows that B and N vacancies in bilayer h-BN could have potential applications in nano-structure based electronics, optoelectronics and spintronic devices.