Molecular doping of puckered arsenene for effective doping and potential for nanogenerator applications

IF 3.9 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Vacuum Pub Date : 2025-08-28 DOI:10.1016/j.vacuum.2025.114701

Pinbo Huang , Zhiang Liu , Changhao Wang , Ping Huang , Weirui Zhang , Zhen Cui

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Abstract

Puckered arsenene exhibits a moderate bandgap, high carrier mobility, and unique anisotropic properties, making it a promising two-dimensional semiconducting material for nanoelectronic applications. In this study, we explored the molecular doping of puckered arsenene with tetracyanoethylene (TCNE) and tetrathiafulvalene (TTF) through first-principles calculations. TCNE acts as an electron acceptor, achieving effective p-type doping with a doping gap of only 0.12 eV. Although TTF initially ineffective due to a large doping gap of 0.70 eV, it becomes an effective n-type dopant under an external electric field. Furthermore, we demonstrate the potential of the TCNE-TTF co-doped puckered arsenene system as a nanogenerator for energy conversion. Theoretical calculations predict an high open-circuit voltage of 2.07 V. This study provides a novel approach for engineering the electronic properties of puckered arsenene and highlights its suitability for nanoelectronics and energy conversion.

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皱化砷的有效掺杂及其在纳米发电机中的应用潜力

皱化砷具有适度的带隙、高载流子迁移率和独特的各向异性，是一种很有前途的纳米电子二维半导体材料。在本研究中，我们通过第一性原理计算探讨了皱化砷与四氰乙烯（TCNE）和四噻吩（TTF）的分子掺杂。TCNE作为电子受体，实现了有效的p型掺杂，掺杂间隙仅为0.12 eV。虽然TTF最初由于0.70 eV的大掺杂间隙而无效，但在外加电场作用下成为有效的n型掺杂剂。此外，我们证明了tne - ttf共掺杂的皱化砷体系作为能量转换的纳米发电机的潜力。理论计算预测一个高开路电压为2.07 V。该研究为研究皱化砷的电子特性提供了一种新的方法，并突出了其在纳米电子学和能量转换方面的适用性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Vacuum 工程技术-材料科学：综合

CiteScore

6.80

自引率

17.50%

发文量

审稿时长

34 days

期刊介绍： Vacuum is an international rapid publications journal with a focus on short communication. All papers are peer-reviewed, with the review process for short communication geared towards very fast turnaround times. The journal also published full research papers, thematic issues and selected papers from leading conferences. A report in Vacuum should represent a major advance in an area that involves a controlled environment at pressures of one atmosphere or below. The scope of the journal includes: 1. Vacuum; original developments in vacuum pumping and instrumentation, vacuum measurement, vacuum gas dynamics, gas-surface interactions, surface treatment for UHV applications and low outgassing, vacuum melting, sintering, and vacuum metrology. Technology and solutions for large-scale facilities (e.g., particle accelerators and fusion devices). New instrumentation ( e.g., detectors and electron microscopes). 2. Plasma science; advances in PVD, CVD, plasma-assisted CVD, ion sources, deposition processes and analysis. 3. Surface science; surface engineering, surface chemistry, surface analysis, crystal growth, ion-surface interactions and etching, nanometer-scale processing, surface modification. 4. Materials science; novel functional or structural materials. Metals, ceramics, and polymers. Experiments, simulations, and modelling for understanding structure-property relationships. Thin films and coatings. Nanostructures and ion implantation.