基于铁载黑磷的应变诱导选择性活性气体传感器

IF 1.5 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Physica Status Solidi B-basic Solid State Physics Pub Date : 2024-06-21 DOI:10.1002/pssb.202400011

Zongyu Huang, Xi Chen, Chaobo Luo, Shenrui Zhang, Yongxiang Cui, Gencai Guo, Jianxin Zhong, Xiang Qi

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引用次数: 0

摘要

通过第一性原理计算，研究了将铁负载在 BP（Fe@BP）上作为高效气体传感器检测二氧化氮、一氧化氮和一氧化碳等有毒气体的可能性，并提出 Fe@BP 是一种优良的气敏材料。从吸附构型和电子特性方面分析了气体在 Fe@BP 上的吸附行为。结果发现，所有吸附在 Fe@BP 上的气体都表现出明显增强的相互作用，吸附强度远大于吸附在纯 BP 表面的分子。Fe@BP 对有毒气体和环境气体分子具有很高的选择性。此外，施加压缩应变后，Fe@BP 对 NO2 和 NO 分子的吸附强度增加（-3% 以内），而对 CO 的吸附强度逐渐减小。施加拉伸应变后，二氧化氮和一氧化氮的吸附强度降低，而一氧化碳的吸附强度逐渐增加。推测应变导致电子结构发生变化，从而影响了吸附行为。对 NO 的吸附具有更强的应变敏感性。因此，具有高吸附强度和应变选择性的 Fe@BP 是理想的气敏材料。

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Strain‐Induced Selective Active Gas Sensor Based on Fe‐Loaded Black Phosphorus

The possibility of Fe loaded on BP (Fe@BP) as an efficient gas sensor for the detection of toxic gases such as NO2, NO, and CO is studied by the first‐principles calculation, and it is proposed that Fe@BP is an excellent gas‐sensitive material. The adsorption behaviors of gases on Fe@BP were analyzed in terms of adsorption configurations and electronic properties. It is found that all gases adsorbed on Fe@BP exhibit significantly enhanced interactions, and the adsorption intensity is much larger than that of molecules adsorbed on the surface of pure BP. Fe@BP has high selectivity for toxic and ambient gas molecules. In addition, the adsorption strength of NO2 and NO molecules on Fe@BP increases after compression strain is applied (within −3%), while the adsorption strength of CO decreases gradually. After the tensile strain is applied, the adsorption intensity of NO2 and NO is decreased, but that of CO is increased gradually. It is speculated that the strain causes changes in the electronic structure, which affects the adsorption behavior. The adsorption of NO has a stronger strain sensitivity. For these reasons, Fe@BP with high adsorption strength and strain selection is the ideal gas‐sensitive material.

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来源期刊

Physica Status Solidi B-basic Solid State Physics 物理-物理：凝聚态物理

CiteScore

3.30

自引率

6.20%

发文量

321

审稿时长

2 months

期刊介绍： physica status solidi is devoted to the thorough peer review and the rapid publication of new and important results in all fields of solid state and materials physics, from basic science to applications and devices. Being among the largest and most important international publications, the pss journals publish review articles, letters and original work as well as special issues and conference contributions. physica status solidi b – basic solid state physics is devoted to topics such as theoretical and experimental investigations of the atomistic and electronic structure of solids in general, phase transitions, electronic and optical properties of low-dimensional, nano-scale, strongly correlated, or disordered systems, superconductivity, magnetism, ferroelectricity etc.