单层
掺杂剂
材料科学
密度泛函理论
凝聚态物理
磁矩
过渡金属
二硫化钼
兴奋剂
自旋极化
电子结构
带隙
磁性半导体
纳米技术
计算化学
化学
光电子学
物理
电子
冶金
催化作用
量子力学
生物化学
作者
Dennis Boakye,Henry Martin,Linus Kweku Labik,Akyana Britwum,O. A. Nunoo,V.W. Elloh,Bright Kwakye-Awuah,Abu Yaya,Eric K. K. Abavare
标识
DOI:10.1002/pssb.202200337
摘要
Density functional theory in the framework of generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof to investigate the effects of some selected transition metal (TM) and rare‐earth metal (RE) dopants on the electronic and magnetic properties of a 2D molybdenum disulfide (MoS 2 ) monolayer is reported. The results demonstrate that it is energetically stable to incorporate Ni and Cu in MoS 2 structure under Mo‐rich conditions. The pristine MoS 2 monolayer has a calculated direct bandgap of 1.70 eV and experiences significant reduction in the gap due to the defects. There is observed induced magnetic behavior due to the tight binding effect originating from the localized dopants and the nearest‐neighbor Mo atoms, with magnetic moments ranging between 0.82 and 3.00 μ B . Some of the dopants result in spin polarization which is useful for engineering spin filter devices on magnetic MoS 2 nanostructures.
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