Journal of Synthetic Crystals, Volume. 54, Issue 6, 1050(2025)

First-Principle Study on the Gas Sensing Properties of C2H6 and C6H6 with Pt Modified AlN Monolayer

Qiuyan MO, Jiayin WU*, and Tao JING
Author Affiliations
  • Big Data Engineering College, Kaili University, Kaili556011, China
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    References(24)

    [1] CAMINO-SÁNCHEZ F J, ZAFRA-GÓMEZ A, PÉREZ-TRUJILLO J P et al. Validation of a GC-MS/MS method for simultaneous determination of 86 persistent organic pollutants in marine sediments by pressurized liquid extraction followed by stir bar sorptive extraction. Chemosphere, 84, 869-881(2011).

    [2] SRIVASTAVA M, SRIVASTAVA A. Cu decorated functionalized graphene for Arsenic sensing in water: a first principles analysis. Applied Surface Science, 560, 149700(2021).

    [3] CHANG Y Z, LIN J N, LI S D et al. Adsorption of greenhouse gases (methane and carbon dioxide) on the pure and Pd-adsorbed stanene nanosheets: a theoretical study. Surfaces and Interfaces, 22, 100878(2021).

    [4] NI J M, YANG Z W, SHEN Y et al. Volatile organic compounds gas molecule adsorption on Fe-MoS2 monolayer: the first-principles study. Chemical Physics Letters, 813, 140298(2023).

    [5] ZHAO W N, YUN N, DAI Z H et al. A high-performance trace level acetone sensor using an indispensable V4C3Tx MXene. RSC Advances, 10, 1261-1270(2020).

    [6] CASTRO NETO A H, GUINEA F, PERES N M R et al. The electronic properties of graphene. Reviews of Modern Physics, 81, 109-162(2009).

    [7] GILLGREN N, WICKRAMARATNE D, SHI Y M et al. Gate tunable quantum oscillations in air-stable and high mobility few-layer phosphorene heterostructures. 2D Materials, 2(2015).

    [8] CUI Z, WANG X, DING Y C et al. Adsorption of CO, NH3, NO, and NO2 on pristine and defective g-GaN: improved gas sensing and functionalization. Applied Surface Science, 530, 147275(2020).

    [9] GUO Y H, ZHANG Y M, WU W X et al. Transition metal (Pd, Pt, Ag, Au) decorated InN monolayer and their adsorption properties towards NO2: density functional theory study. Applied Surface Science, 455, 106-114(2018).

    [10] CHETTRI B, PATRA P K, HIEU N N et al. Hexagonal boron nitride (h-BN) nanosheet as a potential hydrogen adsorption material: a density functional theory (DFT) study. Surfaces and Interfaces, 24, 101043(2021).

    [11] LOPES LIMA K A, RIBEIRO L A. A DFT study on the mechanical, electronic, thermodynamic, and optical properties of GaN and AlN counterparts of biphenylene network. Materials Today Communications, 37, 107183(2023).

    [12] ZHANG Y X, HOU Q Y. First-principles study of the effect of alkaline earth metal doping on the magnetic and photocatalytic properties of monolayer AlN: vn-Hi. Applied Surface Science, 637, 157831(2023).

    [13] WANG Y S, SONG N H, SONG X Y et al. A first-principles study of gas adsorption on monolayer AlN sheet. Vacuum, 147, 18-23(2018).

    [14] TONNY I J, KHATUN M, ROY D et al. A first-principles investigation of BF3 and ClF3 gas sensing on N-defected AlN nanosheets. AIP Advances, 14(2024).

    [15] HUSSEIN T A, ALAARAGE W K, ABDULHUSSEIN H A et al. Ga-doped AlN monolayer nano-sheets as promising materials for environmental sensing applications. Computational and Theoretical Chemistry, 1223, 114086(2023).

    [16] FENG C, QIN H B, YANG D G et al. First-principles investigation of the adsorption behaviors of CH2O on BN, AlN, GaN, InN, BP, and P monolayers. Materials, 12, 676(2019).

    [17] KRESSE G, FURTHMÜLLER J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B, 54, 11169-11186(1996).

    [18] KRESSE G, FURTHMÜLLER J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Computational Materials Science, 6, 15-50(1996).

    [19] PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple. Physical Review Letters, 77, 3865-3868(1996).

    [20] GRIMME S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. Journal of Computational Chemistry, 27, 1787-1799(2006).

    [21] TSIPAS P, KASSAVETIS S, TSOUTSOU D et al. Evidence for graphite-like hexagonal AlN nanosheets epitaxially grown on single crystal Ag(111). Applied Physics Letters, 103, 251605(2013).

    [22] XIAO G, WANG L L, RONG Q Y et al. A comparative study on magnetic properties of Mo doped AlN, GaN and InN monolayers from first-principles. Physica B: Condensed Matter, 524, 47-52(2017).

    [23] SHEN F G, WANG M, SU J et al. Ab initio study on electronic structure and magnetism of AlN and InSe monolayer. Physica B: Condensed Matter, 674, 415553(2024).

    [24] QIU P L, QIN Y X, BAI Y N et al. Gas selectivity regulation of monolayer SnS by introducing nonmetallic dopants: a combined theoretical and experimental investigation. Applied Surface Science, 570, 151155(2021).

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    Qiuyan MO, Jiayin WU, Tao JING. First-Principle Study on the Gas Sensing Properties of C2H6 and C6H6 with Pt Modified AlN Monolayer[J]. Journal of Synthetic Crystals, 2025, 54(6): 1050

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    Paper Information

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    Received: Dec. 12, 2024

    Accepted: --

    Published Online: Jul. 8, 2025

    The Author Email: Jiayin WU (jiayinwu@foxmail.com)

    DOI:10.16553/j.cnki.issn1000-985x.2024.0314

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