在单层MoSiN中诱导半金属性
Inducing Half-Metallicity in Monolayer MoSiN.
作者信息
Ray Avijeet, Tyagi Shubham, Singh Nirpendra, Schwingenschlögl Udo
机构信息
Physical Science and Engineering Division (PSE), King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia.
Department of Physics and Center for Catalysis and Separation (CeCaS), Khalifa University of Science and Technology, Abu Dhabi 127788, United Arab Emirates.
出版信息
ACS Omega. 2021 Nov 4;6(45):30371-30375. doi: 10.1021/acsomega.1c03444. eCollection 2021 Nov 16.
First-principles calculations are performed for the recently synthesized monolayer MoSiN [Science 369, 670-674 (2020)]. We show that vacancies are energetically favorable over Si vacancies, except for Fermi energies close to the conduction band edge in the N-rich environment, and induce half-metallicity. N and Si vacancies generate magnetic moments of 1.0 and 2.0 μ, respectively, with potential applications in spintronics. We also demonstrate that N and Si vacancies can be used to effectively engineer the work function.
我们对最近合成的单层MoSiN进行了第一性原理计算[《科学》369, 670 - 674 (2020)]。我们表明，除了在富氮环境中费米能级接近导带边缘的情况外，空位在能量上比硅空位更有利，并诱导出半金属性。氮和硅空位分别产生1.0和2.0 μ的磁矩，在自旋电子学中有潜在应用。我们还证明，氮和硅空位可用于有效调控功函数。
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