Ge掺杂磷烯材料吸附气体分子的第一性原理研究

俞冯; 李卫; 任青颖; 李金泽; 许巍; 许杰

doi:10.12263/DZXB.20240987

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Ge掺杂磷烯材料吸附气体分子的第一性原理研究

学术论文 | 更新时间：2025-12-08

- Ge掺杂磷烯材料吸附气体分子的第一性原理研究
- First Principles Study on the Adsorption of Gas Molecules on Ge Doped Phosphorene Materials
- 电子学报 2025年53卷第3期页码：800-810
- 作者机构：
  
  1.南京邮电大学电子与光学工程学院、柔性电子（未来技术）学院，江苏南京 210023
  2.南京邮电大学集成电路科学与工程学院，江苏南京 210023
- 作者简介：
  
  [ "俞冯男，1999年1月出生于江苏省泰州市.现为南京邮电大学电子与光学工程学院、柔性电子（未来技术）学院硕士研究生.研究方向为半导体纳米器件材料的吸附性能." ]
  [ "李卫男，1980年10月出生于江苏省江阴市.现为南京邮电大学党委人才工作部部长、人才工作处处长、博士、教授、博士研究生导师.研究方向为半导体纳米器件材料的制备和光电性能、纳米结构和纳米材料的制备及性能. E-mail: liw@njupt.edu.cn" ]
  [ "任青颖女，1987年1月出生于内蒙古自治区赤峰市.现为南京邮电大学讲师、研究生导师.研究方向为微纳传感器器件的设计和加工、二维纳米材料传感器、气体传感器技术. E-mail: rqy@njupt.edu.cn" ]
  [ "李金泽男，1989年4月出生于江苏省无锡市.现为南京邮电大学讲师、研究生导师.研究方向为铜基、钙钛矿基光电薄膜器件. E-mail: lijinze@njupt.edu.cn" ]
  [ "许巍男，1993年1月出生于安徽省阜阳市.现为南京邮电大学讲师、研究生导师.研究方向为高性能摩擦纳米发电机及摩擦电功能材料，以放电机理优化为核心，结合机械能-摩擦能转化机制的深入研究，探索新型电润湿摩擦电荷注入方法和结构设计. E-mail: wxu@njupt.edu.cn" ]
  [ "许杰男，1989年11月出生于江苏省无锡市.现为南京邮电大学副教授、硕士生导师.研究方向为扫描探针显微系统的成像模拟和信号处理、半导体光伏电池的建模和优化研究. E-mail: iexu@njupt.edu.cn" ]
- 基金信息：
  
  江苏省高等学校自然科学研究重大项目(20KJA510001);江苏省“六大人才”高峰高层次人才计划;江苏省高校青蓝工程中青年学术带头人计划
- DOI：10.12263/DZXB.20240987
  中图分类号： TN29;O472⁺.4;
- 收稿：2024-11-01，
  
  修回：2025-04-01，
  
  纸质出版：2025-03-25
- 稿件说明：
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俞冯, 李卫, 任青颖, 等. Ge掺杂磷烯材料吸附气体分子的第一性原理研究[J]. 电子学报, 2025, 53(03): 800-810.

YU Feng, LI Wei, REN Qing-ying, et al. First Principles Study on the Adsorption of Gas Molecules on Ge Doped Phosphorene Materials[J]. Acta Electronica Sinica, 2025, 53(03): 800-810.
俞冯, 李卫, 任青颖, 等. Ge掺杂磷烯材料吸附气体分子的第一性原理研究[J]. 电子学报, 2025, 53(03): 800-810. DOI：10.12263/DZXB.20240987

YU Feng, LI Wei, REN Qing-ying, et al. First Principles Study on the Adsorption of Gas Molecules on Ge Doped Phosphorene Materials[J]. Acta Electronica Sinica, 2025, 53(03): 800-810. DOI：10.12263/DZXB.20240987

摘要

通过第一性原理计算，利用优化几何结构和计算相应的电子性质，文章系统分析了NO

、NO、CO、CO

、CH

和SO

等分子在Ge掺杂磷烯材料表面的吸附性能，吸附分子在材料表面的吸附位置，确定最稳定的吸附构型.研究发现，Ge掺杂磷烯材料对NO

、NO、CO、CO

、CH

和SO

等分子表现出较高的吸附能力，表明其在气体分子吸附领域具有潜在的应用前景.此外，研究分析Ge掺杂对材料电子结构的影响，结果表明，Ge掺杂引入了新的能级，影响了材料的导电性质，从而影响了吸附分子与材料之间的相互作用，这为进一步理解Ge掺杂磷烯材料吸附气体分子的机制提供了理论基础.综合而言，本研究揭示了Ge掺杂磷烯材料在吸附NO

、NO、CO、CO

、CH

和SO

等气体分子方面的优越性能，并为其在气体吸附及其他相关应用中的潜在应用提供了理论支持，对于开发新型高效吸附材料以解决环境和能源领域的问题具有重要意义.

Abstract

Through first-principles calculations

we systematically investigate the adsorption performance of molecules such as NO₂

CO₂

CH₄ and SO₂ on Ge-doped phosphorene by optimizing geometric structures and analyzing corresponding electronic properties. The adsorption positions of these molecules on the material surface are identified

and the most stable adsorption configurations are determined. The study reveals that Ge-doped phosphorene exhibits strong adsorption capabilities toward molecules such as NO₂

CO₂

CH₄ and SO₂

indicating its potential application prospects in gas molecule adsorption. Furthermore

the influence of Ge doping on the electronic structure of the material is explored. Results demonstrate that Ge doping introduces new energy levels

which modify the conductive properties of the material and consequently regulate the interactions between adsorbed molecules and the substrate. This provides a theoretical foundation for understanding the adsorption mechanisms of gas molecules on Ge-doped phosphorene. In summary

this work highlights the superior performance of Ge-doped phosphorene in adsorbing molecules such as NO₂

CO₂

CH₄ and SO₂

while offering theoretical insights into its potential applications in gas adsorption and related fields. These findings hold significant implications for developing novel high-efficiency adsorption materials to address environmental and energy challenges.

关键词

Keywords

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