Ru、Hf原子掺杂硅烯吸附气体分子的第一性原理研究

渠子轩; 石家乐; 许巍; 任青颖; 李金泽; 李卫

doi:10.12263/DZXB.20250781

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Ru、Hf原子掺杂硅烯吸附气体分子的第一性原理研究

学术论文 | 更新时间：2026-06-04

- Ru、Hf原子掺杂硅烯吸附气体分子的第一性原理研究
- First Principles Study on the Adsorption of Gas Molecule on Ru and Hf Doped Silicene
- 电子学报 2026年54卷第1期页码：234-247
- 作者机构：
  
  1.南京邮电大学集成电路科学与工程学院（产教融合学院），江苏南京210023
  2.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
- 作者简介：
  
  [ "渠子轩男，2001年3月出生于青海省西宁市。现为南京邮电大学集成电路科学与工程学院（产教融合学院）硕士研究生。主要研究方向为半导体纳米器件材料的吸附性能。E-mail: 1223228009@njupt.edu.cn" ]
  [ "石家乐男，2001年9月出生于甘肃省庆阳市。现为南京邮电大学集成电路科学与工程学院（产教融合学院）硕士研究生。主要研究方向为半导体纳米器件材料的吸附性能。E-mail: 1223228011@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。主要研究方向为高性能摩擦纳米发电机以及摩擦电功能材料。中国电子学会会员编号：E190199400M。E-mail: wxu@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。主要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。主要研究方向为铜基、钙钛矿基光电薄膜器件。E-mail: lijinze@njupt.edu.cn" ]
  [ "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。主要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" ]
- 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.20250781
  中图分类号： TN29;O472+.4
- 收稿：2025-09-08，
  
  录用：2026-01-04，
  
  纸质出版：2026-01-25
- 稿件说明：
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渠子轩, 石家乐, 许巍, 等. Ru、Hf原子掺杂硅烯吸附气体分子的第一性原理研究[J]. 电子学报, 2026, 54(01): 234-247.

QU Zixuan, SHI Jiale, XU Wei, et al. First Principles Study on the Adsorption of Gas Molecule on Ru and Hf Doped Silicene[J]. Acta Electronica Sinica, 2026, 54(01): 234-247.
渠子轩, 石家乐, 许巍, 等. Ru、Hf原子掺杂硅烯吸附气体分子的第一性原理研究[J]. 电子学报, 2026, 54(01): 234-247. DOI：10.12263/DZXB.20250781

QU Zixuan, SHI Jiale, XU Wei, et al. First Principles Study on the Adsorption of Gas Molecule on Ru and Hf Doped Silicene[J]. Acta Electronica Sinica, 2026, 54(01): 234-247. DOI：10.12263/DZXB.20250781

摘要

本文基于第一性原理计算，系统研究了本征硅烯以及过渡金属元素钌（Ruthenium，Ru）和铪（Hafnium，Hf）掺杂后硅烯的几何结构与电子性质。计算结果表明，在两种掺杂体系中，Ru掺杂后的硅烯具有更高的结构稳定性，Hf掺杂后的硅烯则表现出了优异的气体吸附性能。在确定气体分子的最佳吸附点位后，本文重点对比研究了一氧化碳（CO）、二氧化碳（CO

）、硫化氢（H

S）、氨气（NH

）、二氧化硫（SO

）、甲醛（H

CO）六种气体分子分别在本征硅烯、Ru掺杂硅烯和Hf掺杂硅烯三种体系表面的吸附性能，通过对比分析吸附距离、吸附能、转移电荷、恢复时间、态密度的变化，分析吸附机理与掺杂对吸附能力和气敏性能的影响。理论研究发现，除NH

外，其余所选气体分子与本征硅烯均未表现出明显相互作用，说明本征硅烯对所选气体的检测灵敏度有限。然而，在Ru和Hf掺杂的体系中，所选气体分子均呈现出了显著的吸附作用。相较于本征体系，掺杂体系在吸附气体分子后表现出较强的结合强度和更明显的电荷转移。此外，部分气体分子在掺杂体系表面具有适中的吸附能与可接受的恢复时间，表明材料具备良好的可逆吸附潜力。综上所述，本研究表明Ru、Hf原子掺杂能够有效调控硅烯的电子性质，显著增强其对CO、CO

、H

S、NH

、SO

、H

CO气体的吸附能力与气敏性能，并为其在气体吸附及其他相关应用领域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

Based on first-principles calculations

this work systematically investigates the geometric structures and electronic properties of pristine silicene as well as ruthenium (Ru)-doped and hafnium (Hf)-doped silicene. The calculated results indicate that among the two doped systems

Ru-doped silicene exhibits higher structural stability

whereas Hf-doped silicene demonstrates superior gas adsorption performance. After determining the most favorable adsorption sites for gas molecules

a comprehensive comparative study is carried out on the adsorption behaviors of six gas molecules—CO

CO₂

and H

CO—on the surfaces of pristine silicene

Ru-doped silicene

and Hf-doped silicene. The adsorption mechanisms and the effects of doping on adsorption capacity and gas-sensing performance are analyzed by comparing the adsorption distance

adsorption energy

charge transfer

recovery time

and density of states. Theoretical results reveal that

except for NH₃

the selected gas molecules exhibit negligible interactions with pristine silicene

indicating its limited sensitivity toward these gases. In contrast

significant adsorption interactions are observed for all selected gas molecules in the Ru-doped and Hf-doped systems. Compared with the pristine system

the doped silicene exhibits stronger binding strength and more pronounced charge transfer after gas adsorption. Moreover

some gas molecules show moderate adsorption energies and acceptable recovery times on the doped surfaces

suggesting good potential for reversible adsorption. In summary

this study demonstrates that Ru and Hf atom doping can effectively modulate the electronic properties of silicene and significantly enhance its adsorption capability and gas-sensing performance toward CO

and H

providing theoretical support for its potent

ial applications in gas adsorption and other related fields

and offering valuable insights for the development of novel high-performance adsorption materials to address environmental and energy-related challenges.

关键词

Keywords

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