取代掺杂和共掺杂磷化硼(BP)单层氢基气体传感第一性原理研究

IF 3.9 Q3 PHYSICS, CONDENSED MATTER
K.S. Bharath Shirpi Thasan, C. Poornimadevi, D. John Thiruvadigal
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引用次数: 0

摘要

控制危险的有毒物质、气体、寄生虫和排放物一直是科学组织为改善人类健康和我们的环境所做的努力。基于二维(2D)材料的传感器非常有效,可用于污染和健康监测。本研究利用密度泛函理论(DFT)研究掺杂&;与碳和硅共掺杂磷化硼纳米片对其表面进行了影响,旨在提高其结构稳定性和电子特性。深入研究掺杂&的电子和吸附特性;共掺杂BP纳米片,通过分析Mulliken居群、能带结构、态总密度、电子差密度、吸附能、电子定位函数、恢复时间等,揭示了重要的见解。为了评估材料的稳定性,我们采用了微扰方法以及地层能量分析、声子动力学和分子动力学研究。我们的研究结果表明,掺杂的&;共掺杂体系具有较强的金属化倾向;比原始的BP纳米片更具有半导体性能。由于化学位移,共掺杂体系表现出明显的红移和导带的显著变化。此外,掺杂的&;共掺杂体系对气体的吸附比原始BP增强,这是由于包含了III族&;四元素。特别是,在NH3吸附体系中,si掺杂BP通过共价相互作用在NH3和Si-BP之间形成化学键而发生电子定位,表明存在化学吸附反应,并且在473K的高温下比其他体系对NH3的吸附能更高,为-1.17 eV,恢复时间为‘ 3s ’,这为气敏器件的发展提供了潜在的竞争对手。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
A first-principles investigation on substitutionally doped & co-doped boron phosphide (BP) monolayer for hydrogen-based gas sensing
Controlling dangerous toxic substances, gases, parasites, and emissions has been an endeavour for scientific organisations to improve human wellness and our surroundings. Sensors based on two-dimensional (2D) materials are very effective and can potentially be used for pollution and health monitoring. This research utilizes Density Functional Theory (DFT) to investigate how doping & co-doping boron phosphide (BP) nanosheets with carbon and silicon influence their surface, aiming to improve structural stability and electronic characteristics. An in-depth examination of electronic and adsorption properties of doped & co-doped BP nanosheets, reveals significant insights through the analysis of Mulliken population, band structure, total density of states, electron difference density, adsorption energy, electron localization function, recovery time etc. To assess the material's stability, we employed perturbation methods alongside formation energy analysis, phonon dynamics and molecular dynamics study. Our findings indicate that the doped & co-doped system has a stronger tendency toward metallic & semiconducting behaviour than the pristine BP nanosheet. The co-doped system exhibits a noticeable redshift and significant alterations in the conduction band due to chemical shifts. Furthermore, the adsorption properties of the doped & co-doped system show enhanced adsorption towards gases than pristine BP due to the inclusion of group III & IV elements. In particular, Si-doped BP for NH3 adsorbed system electron localization occurs by forming a chemical bond between NH3 and Si-BP by engaging covalent interactions, indicating a chemisorption reaction, also which shows more adsorption energy of -1.17 eV towards NH3 with a reasonable recovery time of ‘3s’ at a higher temperature of 473K than other systems, suggesting promising potential contender for advancements in gas-sensing devices.
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来源期刊
Computational Condensed Matter
Computational Condensed Matter PHYSICS, CONDENSED MATTER-
CiteScore
3.70
自引率
9.50%
发文量
134
审稿时长
39 days
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