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

YU Feng; LI Wei; REN Qing-ying; LI Jin-ze; XU Wei; XU Jie

doi:10.12263/DZXB.20240987

您当前的位置：

首页 >

文章列表页 >

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

PAPERS | 更新时间：2025-12-08

- First Principles Study on the Adsorption of Gas Molecules on Ge Doped Phosphorene Materials
- ACTA ELECTRONICA SINICA Vol. 53, Issue 3, Pages: 800-810(2025)
- 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：
- 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.20240987
  CLC： TN29;O472⁺.4;
- Received：01 November 2024，
  
  Revised：2025-04-01，
  
  Published：25 March 2025
- 稿件说明：
移动端阅览
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

references

ESRAFILI M D . Boron and nitrogen Co-doped graphene nanosheets for NO and NO 2 gas sensing [J ] . Physics Letters A , 2019 , 383 ( 14 ): 1607 - 1614 .

SONG N , FAN H Q , TIAN H L . Reduced graphene oxide/ZnO nanohybrids: Metallic Zn powder induced one-step synthesis for enhanced photocurrent and photocatalytic response [J ] . Applied Surface Science , 2015 , 353 : 580 - 587 .

LI L K , YU Y J , YE G J , et al . Black phosphorus field-effect transistors [J ] . Nature Nanotechnology , 2014 , 9 ( 5 ): 372 - 377 .

ILLARIONOV Y Y , WALTL M , RZEPA G , et al . Highly-stable black phosphorus field-effect transistors with low density of oxide traps [J ] . NPJ 2D Materials and Applications , 2017 , 1 . DOI: 10.1038/s41699-017-0025-3 http://dx.doi.org/10.1038/s41699-017-0025-3 .

VITTORIA U . New 2D material: Two-dimensional black phosphorus (2D BP) [J ] . International Journal of Nanoscience , 2022 , 21 ( 3 ). DOI: 10.1142/S0219581X22500156 http://dx.doi.org/10.1142/S0219581X22500156 .

LI C , LIU Y , HE L , et al . A review on the preparation, properties, and applications of black phosphorus-based materials [J ] . Journal of Materials Chemistry B , 2018 , 6 ( 29 ): 4786 - 4796 .

贾蕾 , 雷天民 . 二维黑磷物理性质及化学稳定性的研究进展 [J ] . 材料导报 , 2018 , 32 ( 7 ): 1100 - 1106 .

JIA L , LEI T M . Research progress on physical properties and chemical stability of two-dimensional black phosphorus [J ] . Materials Review , 2018 , 32 ( 7 ): 1100 - 1106 . (in Chinese)

LI P , FAN H Q , CAI Y , et al . Phase transformation (cubic to rhombohedral): The effect on the NO 2 sensing performance of Zn-doped flower-like In 2 O 3 structures [J ] . RSC Advances , 2014 , 4 ( 29 ): 15161 - 15170 .

JING Y , MA Y D , LI Y F , et al . GeP 3 : A small indirect band gap 2D crystal with high carrier mobility and strong interlayer quantum confinement [J ] . Nano Letters , 2017 , 17 ( 3 ): 1833 - 1838 .

NIU F F , CAI M , PANG J , et al . Gas molecular adsorption effects on the electronic and optical properties of monolayer SnP 3 [J ] . Vacuum , 2019 , 168 . DOI: 10.1016/j.vacuum.2019.108823 http://dx.doi.org/10.1016/j.vacuum.2019.108823 .

ZHU Z , GUAN J , LIU D , et al . Designing isoelectronic counterparts to layered group V semiconductors [J ] . ACS Nano , 2015 , 9 ( 8 ): 8284 - 8290 .

SUN Y Y , CHEN L , ZHANG F W , et al . First-principles studies of HF molecule adsorption on intrinsic graphene and Al-doped graphene [J ] . Solid State Communications , 2010 , 150 ( 39/40 ): 1906 - 1910 .

RAHIMI S , MOSHFEGHI M , EBRAHIMI W . Adsorption of hydrogen fluoride gas on Al-doped graphene: A first-principles study [J ] . Journal of Fluorine Chemistry , 2018 , 194 : 36 - 41 .

HUANG Y , LI H , HE Z , et al . High-performance NO 2 gas sensor based on gallium-doped reduced graphene oxide [J ] . ACS Sensors , 2016 , 2 ( 11 ): 1877 - 1883 .

OVIEDO J , BOWLER D R , GILLAN M J . A first principles study of sub-monolayer Ge on Si(001) [J ] . Surface Science , 2002 , 515 ( 2/3 ): 483 - 490 .

WANG Y S , ZHENG R , GAO H Y , et al . Metal adatoms-decorated silicene as hydrogen storage media [J ] . International Journal of Hydrogen Energy , 2014 , 39 ( 26 ): 14027 - 14032 .

LI Y F , ZHOU Z , YU G T , et al . CO catalytic oxidation on iron-embedded graphene: Computational quest for low-cost nanocatalysts [J ] . The Journal of Physical Chemistry C , 2010 , 114 ( 14 ): 6250 - 6254 .

LIU X , DUAN T , SUI Y H , et al . Copper atoms embedded in hexagonal boron nitride as potential catalysts for CO oxidation: A first-principles investigation [J ] . RSC Advances , 2014 , 4 ( 73 ): 38750 - 38760 .

NI Z Y , ZHONG H X , JIANG X H , et al . Tunable band gap and doping type in silicene by surface adsorption: Towards tunneling transistors [J ] . Nanoscale , 2014 , 6 ( 13 ): 7609 - 7618 .

LIN X Q , NI J . Much stronger binding of metal adatoms to silicene than to graphene: A first-principles study [J ] . Physical Review B , 2012 , 86 ( 7 ). DOI: 10.1103/PhysRevB.86.075440 http://dx.doi.org/10.1103/PhysRevB.86.075440 .

WANG Y X , CHANG B S , XUE J J , et al . Sensing and slow light applications based on graphene metasurface in terahertz [J ] . Diamond and Related Materials , 2022 , 123 . DOI: 10.1016/j.diamond.2022.108881 http://dx.doi.org/10.1016/j.diamond.2022.108881 .

SEGALL M D , LINDAN P J , 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 .

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 .

LI W , DING C , LI J Z , et al . Sensing mechanism of Sb, S doped SnO 2 (1 1 0) surface for CO [J ] . Applied Surface Science , 2020 , 502 . DOI: 10.1016/j.apsusc.2019.144140 http://dx.doi.org/10.1016/j.apsusc.2019.144140 .

ESWARAIAH V , ZENG Q S , LONG Y , et al . Black phosphorus nanosheets: Synthesis, characterization and applications [J ] . Small , 2016 , 12 ( 26 ): 3480 - 3502 .

NATH K , GORTEL Z W , KREUZER H J . Van der Waals interaction of rare gases and hydrogen on semiconductor surfaces [J ] . Surface Science Letters , 1985 , 155 ( 2-3 ): 596 - 606 .

SIVASATHYA S , THIRUVADIGAL D J . Ab initio study of carbon nanotube transistor-based gas sensor for NO 2 detection [J ] . Asian Journal of Chemistry , 2013 , 25 ( 2 ): 18 - 20 .

BI J J , LIU R , FU H Y , et al . Ambient molecule effects on the electronic transport of pyrene-1, 8-dithiol molecular junction [J ] . Journal of Atomic and Molecular Sciences , 2017 , 8 ( 3 ): 122 - 126 .

陈立晶 , 李维学 , 戴剑锋 , 等 . Mn-N共掺p型ZnO的第一性原理计算 [J ] . 物理学报 , 2014 , 63 ( 19 ): 256 - 262 .

CHEN L J , LI W X , DAI J F , et al . First-prinicples study of Mn-N Co-doped p-type ZnO [J ] . Acta Physica Sinica , 2014 , 63 ( 19 ): 256 - 262 . (in Chinese)

ZHANG Q , LIU Y , ZHANG J , et al . A review of two-dimenPonal black phosphorus and its applications in nanoelectronics and optoelectronics [J ] . RSC Advances , 2014 , 4 ( 3 ): 1641 - 1653 .

LING Y C , YUAN Z , TIAN Y , et al . Bright light-emitting diodes based on organometal halide perovskite nanoplatelets [J ] . Advanced Materials , 2016 , 28 ( 2 ): 305 - 311 .

WOOD J D , WELLS S A , JARIWALA D , et al . Effective passivation of exfoliated black phosphorus transistors against ambient degradation [J ] . Nano Letters , 2014 , 14 ( 12 ): 6964 - 6970 .

DING L P , SHAO P , YIN Y L , et al . Synthesis of 2D phosphorene: Current status and challenges [J ] . Advanced Functional Materials , 2024 , 34 ( 32 ). DOI: 10.1002/adfm.202316612 http://dx.doi.org/10.1002/adfm.202316612 .

YANG H H , CUI X J , LI S Y , et al . Developing a general method for encapsulation of metal oxide nanoparticles in mesoporous silica shell by unraveling its formation mechanism [J ] . Microporous and Mesoporous Materials , 2020 , 305 . DOI: 10.1016/j.micromeso.2020.110381 http://dx.doi.org/10.1016/j.micromeso.2020.110381 .

Views

下载量

CSCD

Alert me when the article has been cited

提交

Tools

Publicity Resources

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

Related Author

LIU Ji-chen

SHAO Wen-sheng

ZHANG Ke

SHAO Wen-sheng

ZHANG Ke

Related Institution

The 12th Research Institute of China Electronics Technology Corporation

⁰