论文标题
黑色磷/过渡金属二甲藻元化杂酚杂层中的带对齐方式:电荷重新分布,电场,应变和层工程的影响
Band Alignment in Black Phosphorus/Transition Metal Dichalcogenide Heterolayers: Impact of Charge Redistribution, Electric Field, Strain and Layer Engineering
论文作者
论文摘要
这项工作的目的是研究电荷重新分布,应用的层正常电场,应用应变和层工程对通过密度功能理论(DFT)模拟的黑色磷(BP)/钼二硫化物(MOS2)异质结构的带对齐的影响。黑色磷充当具有高迁移率,机械柔韧性和对层数的敏感性的P型材料。 MOS2将其与更具电负性的材料结合起来,从而产生强载体限制和II型异质结构。层之间的电荷重新分布会从电子亲和力规则中移动预期的频带对齐。应用的外部场,应变和多个BP层在II型范围内提供带划分的可调性和/或过渡到I型和III型异质结构。 BP/MOS2异质结构中的可调性可能是有用的,可以作为隧道效果晶体管,具有可调屏障高度的整流器二极管,可重新配置的FET和电光调节器。此外,考虑单层BP的异质结构与其他单层过渡金属二核苷(TMD)表明能够实现不同的带对齐方式。在我们的模拟中,发现了与二苯胺钨(WSE2),杜贝丁丁基(Mose2)和二硫化钨(WS2)(WS2)的I型对齐方式,以及用于二二硫化二硫化物(HFS2)和Hafnium diselenide(HFSE2)的III型。
The objective of this work is to study the effects of charge redistribution, applied layer-normal electric fields, applied strain, and layer engineering on the band alignment of Black Phosphorus (BP)/Molybdenum disulphide (MoS2) heterostructure through Density Functional Theory (DFT) simulations. Black phosphorus works as a p-type material with high mobility, mechanical flexibility, and sensitivity to number of layers. Combining it with the more electronegative material, MoS2 results in strong carrier confinement and a Type II heterostructure. Charge redistribution among the layers shifts the band alignment expected from the Electron Affinity Rule. Applied external fields, strain and multiple BP layers provide band-alignment tunability within the Type II range and/or, transition to Type I and Type III heterostructures. The tunability in BP/MoS2 heterostructure may be useful as tunnel field effect transistors, rectifier diodes with tunable barrier height, reconfigurable FETs, and electro-optical modulators. Furthermore, considering heterostructures of monolayer BP with other monolayer Transitional Metal Dichalcogenides (TMD) suggests the ability to achieve different band alignment types. In our simulations, a Type I alignment is found with Tungsten diselenide (WSe2), Molybdenum diselenide (MoSe2), and Tungsten disulphide (WS2), and a Type III for Hafnium disulphide (HfS2) and Hafnium diselenide (HfSe2).