First Principles Study on the Adsorption of Gas Molecule on Ru and Hf Doped Silicene

QU Zixuan; SHI Jiale; XU Wei; REN Qingying; LI Jinze; LI Wei

doi:10.12263/DZXB.20250781

您当前的位置：

首页 >

文章列表页 >

First Principles Study on the Adsorption of Gas Molecule on Ru and Hf Doped Silicene

PAPERS | 更新时间：2026-06-04

- First Principles Study on the Adsorption of Gas Molecule on Ru and Hf Doped Silicene
- ACTA ELECTRONICA SINICA Vol. 54, Issue 1, Pages: 234-247(2026)
- 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：
- 基金信息：
  
  the Major Project of Natural Science Research in Universities of Jiangsu Province, China(20KJA510001);“Six Talents”High-Level Talent Program of Jiangsu Province;the Young and Middle-aged Academic Leader Program of Jiangsu University Blue Project
- DOI：10.12263/DZXB.20250781
  CLC： TN29;O472+.4
- Received：08 September 2025，
  
  Accepted：04 January 2026，
  
  Published：25 January 2026
- 稿件说明：
移动端阅览
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

references

Zhu Shuwen , Fan Huiqing , Dong Peizhi , et al . PEDOT:PSS@WO 3 p-n heterojunction sensor for enhanced triethylamine detection at room temperature [J ] . Journal of Environmental Chemical Engineering , 2025 , 13 ( 5 ): 118099 . DOI: 10.1016/j.jece.2025.118099 http://dx.doi.org/10.1016/j.jece.2025.118099

Zhu Shuwen , Fan Huiqing , Su Yao , et al . Ultrahigh triethylamine sensitivity of WO 3 -MoO 3 n-n heterojunction sensor operating at low-temperature [J ] . Chemical Engineering Journal , 2025 , 507 : 160607 . DOI: 10.1016/j.cej.2025.160607 http://dx.doi.org/10.1016/j.cej.2025.160607

Tian Hailin , Fan Huiqing , Li Mengmeng , et al . Zeolitic imidazolate framework coated ZnO nanorods as molecular sieving to improve selectivity of formaldehyde gas sensor [J ] . ACS Sensors , 2016 , 1 ( 3 ): 243 - 250 . DOI: 10.1021/acssensors.5b00236 http://dx.doi.org/10.1021/acssensors.5b00236

Zhang Dongzhi , Pan Wenjing , Tang Mingcong , et al . Diversiform gas sensors based on two-dimensional nanomaterials [J ] . Nano Research , 2023 , 16 ( 10 ): 11959 - 11991 . DOI: 10.1007/s12274-022-5233-2 http://dx.doi.org/10.1007/s12274-022-5233-2

Novoselov K S , Geim A K , Morozov S V , et al . Electric field effect in atomically thin carbon films [J ] . Science , 2004 , 306 ( 5696 ): 666 - 669 . DOI: 10.1126/science.1102896 http://dx.doi.org/10.1126/science.1102896

Lin Xianqing , Ni Jun . Much stronger binding of metal adatoms to silicene than to graphene: A first-principles study [J ] . Physical Review B , 2012 , 86 ( 7 ): 075440 . DOI: 10.1103/physrevb.86.075440 http://dx.doi.org/10.1103/physrevb.86.075440

Zhao Chunjiang , Wu Huarui . A first-principles study on the interaction of biogas with noble metal (Rh, Pt, Pd) decorated nitrogen doped graphene as a gas sensor: A DFT study [J ] . Applied Surface Science , 2018 , 435 : 1199 - 1212 . DOI: 10.1016/j.apsusc.2017.11.146 http://dx.doi.org/10.1016/j.apsusc.2017.11.146

Abd-Alkader R , Hassen A , Maarouf A A , et al . Transition metal substitutional doping of graphene nanomeshes: Structural, electronic, and magnetic properties [J ] . Materials Science in Semiconductor Processing , 2025 , 191 : 109355 . DOI: 10.1016/j.mssp.2025.109355 http://dx.doi.org/10.1016/j.mssp.2025.109355

Nahali M , Gobal F . First principles study of oxygen adsorption on nickel-doped graphite [J ] . Molecular Physics , 2012 , 110 ( 13 ): 1437 - 1445 . DOI: 10.1080/00268976.2012.656719 http://dx.doi.org/10.1080/00268976.2012.656719

Dong Haikuan , Wang Yongping , Shi Libin . First principles study of HCN adsorption on graphene doped with 5D transition metal [J ] . Surface Review and Letters , 2016 , 23 ( 1 ): 1550095 . DOI: 10.1142/s0218625x1550095x http://dx.doi.org/10.1142/s0218625x1550095x

Salih E , Ayesh A I . Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO 2 : DFT study [J ] . Physica E: Low-dimensional Systems and Nanostructures , 2021 , 125 : 114418 . DOI: 10.1016/j.physe.2020.114418 http://dx.doi.org/10.1016/j.physe.2020.114418

马欢 , 马玲 , 张建民 . 改性石墨烯HCN气敏特性的第一性原理研究 [J ] . 云南大学学报(自然科学版) , 2018 , 40 ( 5 ): 961 - 970 .

Ma Huan , Ma Ling , Zhang Jianmin . First principles study of the HCN gas sensitivity of modified graphene [J ] . Journal of Yunnan University (Natural Sciences Edition) , 2018 , 40 ( 5 ): 961 - 970 . (in Chinese)

蔡乐 , 王华平 , 于贵 . 石墨烯带隙的调控及其研究进展 [J ] . 物理学进展 , 2016 , 36 ( 1 ): 21 - 33 .

Cai Le , Wang Huaping , Yu Gui . Modifying bandgap of graphene and its recent developments [J ] . Progress in Physics , 2016 , 36 ( 1 ): 21 - 33 . (in Chinese)

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 ( 3 ): 800 - 810 .

Yu Feng , Li Wei , Ren Qingying , et al . First principles study on the adsorption of gas molecules on Ge doped phosphorene materials [J ] . Acta Electronica Sinica , 2025 , 53 ( 3 ): 800 - 810 . (in Chinese)

Tiwari A , Bahadursha N , Palepu J , et al . Comparative analysis of Boron, nitrogen, and phosphorous doping in monolayer of semi-metallic Xenes (Graphene, Silicene, and Germanene) - A first principle calculation based approach [J ] . Materials Science in Semiconductor Processing , 2023 , 153 : 107121 . DOI: 10.1016/j.mssp.2022.107121 http://dx.doi.org/10.1016/j.mssp.2022.107121

赵亚运 , 王志勇 , 孙梦瑶 , 等 . 掺杂对硅烯的性能影响 [J ] . 原子与分子物理学报 , 2017 , 34 ( 4 ): 656 - 667 .

Zhao Yayun , Wang Zhiyong , Sun Mengyao , et al . The impact on the properties of silicene with dopants [J ] . Journal of Atomic and Molecular Physics , 2017 , 34 ( 4 ): 656 - 667 . (in Chinese)

Wang Yusheng , Zheng Rui , Gao Haiyan , et al . Metal adatoms-decorated silicene as hydrogen storage media [J ] . International Journal of Hydrogen Energy , 2014 , 39 ( 26 ): 14027 - 14032 . DOI: 10.1016/j.ijhydene.2014.06.164 http://dx.doi.org/10.1016/j.ijhydene.2014.06.164

Bao Aida , Li Xuechao , Guo Xin , et al . Tuning the structural, electronic, mechanical and optical properties of silicene monolayer by chemical functionalization: A first-principles study [J ] . Vacuum , 2022 , 203 : 111226 . DOI: 10.1016/j.vacuum.2022.111226 http://dx.doi.org/10.1016/j.vacuum.2022.111226

Kalwar B A , Wang Fangzong , Ahmed I , et al . Ti atom doped single vacancy silicene for hydrogen energy storage: DFT study [J ] . Journal of the Chinese Chemical Society , 2021 , 68 ( 12 ): 2243 - 2253 . DOI: 10.1002/jccs.202100369 http://dx.doi.org/10.1002/jccs.202100369

Nguyen D K , Hoang D Q , Hoat D M . Exploring a silicene monolayer as a promising sensor platform to detect and capture NO and CO gas [J ] . RSC Advances , 2022 , 12 ( 16 ): 9828 - 9835 . DOI: 10.1039/d2ra00442a http://dx.doi.org/10.1039/d2ra00442a

Tang Xiao , Li Wei , Xu Wei , et al . First-principles study on the adsorption of gas molecules on Fe, Ti-Doped silicene [J ] . Materials Science in Semiconductor Processing , 2024 , 184 : 108797 . DOI: 10.1016/j.mssp.2024.108797 http://dx.doi.org/10.1016/j.mssp.2024.108797

Xiao Yanjun , Lu Xiaoqing , Ng S P , et al . Trivacancy and Stone-Wales defected silicene for adsorption of small gas molecules [J ] . Computational Materials Science , 2018 , 154 : 276 - 283 . DOI: 10.1016/j.commatsci.2018.08.001 http://dx.doi.org/10.1016/j.commatsci.2018.08.001

Liang Benquan , Li Wei , Ren Qingyin , et al . Gas adsorption performance of Ta doped MoSe 2 based on first principles [J ] . Results in Physics , 2022 , 42 : 105978 . DOI: 10.1016/j.rinp.2022.105978 http://dx.doi.org/10.1016/j.rinp.2022.105978

Segall M D , Lindan P J D , Probert M J , et al . First-principles simulation: Ideas, illustrations and the CASTEP code [J ] . Journal of Physics: Condensed Matter , 2002 , 14 ( 11 ): 2717 - 2744 . DOI: 10.1088/0953-8984/14/11/301 http://dx.doi.org/10.1088/0953-8984/14/11/301

Perdew J P , Chevary J A , Vosko S H , et al . Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation [J ] . Physical Review B , 1992 , 46 ( 11 ): 6671 - 6687 . DOI: 10.1103/physrevb.46.6671 http://dx.doi.org/10.1103/physrevb.46.6671

Huang Zongyu , Liu Huating , Hu Rong , et al . Structures, properties and application of 2D monoelemental materials (Xenes) as graphene analogues under defect engineering [J ] . Nano Today , 2020 , 35 : 100906 . DOI: 10.1016/j.nantod.2020.100906 http://dx.doi.org/10.1016/j.nantod.2020.100906

Wang Yu , Wang Ling , Zhang Xin , et al . Two-dimensional nanomaterials with engineered bandgap: Synthesis, properties, applications [J ] . Nano Today , 2021 , 37 : 101059 . DOI: 10.1016/j.nantod.2020.101059 http://dx.doi.org/10.1016/j.nantod.2020.101059

Lee Y , Yun K H , Cho S B , et al . Electronic properties of transition-metal-decorated silicene [J ] . ChemPhysChem , 2014 , 15 ( 18 ): 4095 - 4099 . DOI: 10.1002/cphc.201402613 http://dx.doi.org/10.1002/cphc.201402613

Pamungkas M A , Maftuhin W . Electronic structures of silicene doped with galium: First principle study [J ] . MATEC Web of Conferences , 2015 , 30 : 03003 . DOI: 10.1051/matecconf/20153003003 http://dx.doi.org/10.1051/matecconf/20153003003

Wang Rong , Xu Mingsheng , Pi Xiaodong . Chemical modification of silicene [J ] . Chinese Physics B , 2015 , 24 ( 8 ): 086807 . DOI: 10.1088/1674-1056/24/8/086807 http://dx.doi.org/10.1088/1674-1056/24/8/086807

Prasongkit J , Amorim R G , Chakraborty S , et al . Highly sensitive and selective gas detection based on silicene [J ] . The Journal of Physical Chemistry C , 2015 , 119 ( 29 ): 16934 - 16940 . DOI: 10.1021/acs.jpcc.5b03635 http://dx.doi.org/10.1021/acs.jpcc.5b03635

Ko J K , Park I H , Hong K , et al . Recent advances in chemoresistive gas sensors using two-dimensional materials [J ] . Nanomaterials , 2024 , 14 ( 17 ): 1397 . DOI: 10.3390/nano14171397 http://dx.doi.org/10.3390/nano14171397

Yang Lunwei , Xiao Wei , Wang Jianwei , et al . Formaldehyde gas sensing properties of transition metal-doped graphene: A first-principles study [J ] . Journal of Materials Science , 2021 , 56 ( 21 ): 12256 - 12269 . DOI: 10.1007/s10853-021-05951-w http://dx.doi.org/10.1007/s10853-021-05951-w

Wang Hui , Zhou Qingxiao , Ju Weiwei , et al . Effect of vacancy defect and dopants on the sensitivity of germanene to H 2 CO [J ] . Physica E: Low-dimensional Systems and Nanostructures , 2022 , 142 : 115268 . DOI: 10.1016/j.physe.2022.115268 http://dx.doi.org/10.1016/j.physe.2022.115268

韩靖松 , 任青颖 , 李金泽 , 等 . Ti掺杂黑磷烯吸附气体的第一性原理研究 [J ] . 微纳电子技术 , 2025 , 62 ( 10 ): 64 - 75 .

Han Jingsong , Ren Qingying , Li Jinze , et al . First-principles study on the gas adsorption of Ti-doped black phosphorene [J ] . Micronanoelectronic Technology , 2025 , 62 ( 10 ): 64 - 75 . (in Chinese)

Ye Li , Liang Yongchao . Study on highly selective NO 2 gas sensors based on (Fe, Mo)-doped monolayer WSe 2 [J ] . Chinese Journal of Physics , 2024 , 92 : 593 - 606 . DOI: 10.1016/j.cjph.2024.09.044 http://dx.doi.org/10.1016/j.cjph.2024.09.044

Views

下载量

CSCD

Alert me when the article has been cited

提交

Tools

Publicity Resources

First Principles Study on the Adsorption of Gas Molecules on Ge Doped Phosphorene Materials

Research on Gas Sensing Performance and Application of TMA Sensor Based on GaN/Ti3C2Tx

Research Progress on Integrated Triboelectric Self-Powered Gas and Humidity Sensors

First-Principles Study on the Surface Work Function and Adsorption Energy of Barium-Tungsten Cathode Doped with Vanadium and Strontium

A Human-Body Local Specific Absorption Rate Evaluation Algorithm in Indoor Complex Electromagnetic Environments

Related Author

XU Jie

LI Jin-ze

REN Qing-ying

LI Wei

YU Feng

SHI Jie-xu

WANG Yu

LI Dong-hui

Related Institution

College of Integrated Circuit Science and Engineering, Nanjing University of Posts and Telecommunications

College of Electronic Information and Optical Engineering， Taiyuan University of Technology

School of Optoelectronic Science and Engineering， State Key Laboratory of Electronic Thin Films and Integrated Devices， University of Electronic Science and Technology of China

The 12th Research Institute of China Electronics Technology Corporation

University of Electronic Science and Technology of China

⁰