Interfacial properties in edge-contact Borophene/BAs from first-principle study

IF 1.7 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

The European Physical Journal B Pub Date : 2025-06-01 DOI:10.1140/epjb/s10051-025-00964-9

Xiao Ouyang, Bin Liao, Baoan Bian

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Abstract

The interfacial properties are investigated in edge-contact Borophene/BAs by the first principles. Boroβ₁₂/BAs,Boroχ₃/BAs and HBoro/BAs show high charge inject efficiency because of the absence of tunnel barrier. BAs at contact interface is metallized in Boroβ₁₂/BAs and Boroχ₃/BAs. The Boroβ₁₂/BAs and Boroχ₃/BAs have p-type Schottky barrier heights of 0.484 eV and 0.404 eV, while HBoro/BAs displays n-type Schottky barrier height of 0.289 eV. Few metal induced gap states in the channel of HBoro/BAs suggest better electronic transport. Moreover, it is found that the electric field changes the Schottky barrier height and contact type of the heterojunction, as well as causes the Ohmic contact. This work provides a way for the potential of BAs devices based on Borophene electrodes.

Graphical abstract

Top view of (a) Monolayer BAs, Boroβ12, Boroχ3 and HBoro. (b) Boroβ12 /BAs, (c) Boroχ3/BAs and (d) HBoro/BAs heterojunctions

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基于第一性原理研究的边接触硼罗芬/钡的界面性质

利用第一性原理研究了边接触硼罗芬/钡的界面性质。Boroβ12/BAs、Boroχ3/BAs和HBoro/BAs由于没有隧道势垒，表现出较高的电荷注入效率。接触界面上的BAs在Boroβ12/BAs和Boroχ3/BAs中被金属化。Boroβ12/BAs和Boroχ3/BAs的p型肖特基势垒高度分别为0.484 eV和0.404 eV，而HBoro/BAs的n型肖特基势垒高度为0.289 eV。HBoro/BAs通道中金属诱导的间隙态较少，表明电子输运较好。此外，发现电场改变了异质结的肖特基势垒高度和接触类型，并引起了欧姆接触。这项工作为硼罗芬电极电极的BAs器件的电位提供了一条途径。(a)单层BAs、Boroβ12、Boroχ3和HBoro的俯视图。(b) Boroβ12 /BAs, (c) Boroχ3/BAs和(d) HBoro/BAs异质结

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