Enhanced Electronic and Magnetic Properties of N2O Gas Adsorbed Mn-Doped MoSe2 Monolayer

被引:22
|
作者
Mishra, Neha [1 ]
Pandey, Bramha P. [1 ]
Kumar, Brijesh [1 ]
Kumar, Santosh [2 ,3 ]
机构
[1] Madan Mohan Malaviya Univ Technol MMMUT, Dept Elect & Commun Engn, Gorakhpur 273016, Uttar Pradesh, India
[2] Liaocheng Univ, Shandong Key Lab Opt Commun Sci & Technol, Sch Phys Sci & Informat Technol, Liaocheng 252059, Shandong, Peoples R China
[3] DIT Univ, Dept Elect & Elect & Commun Engn, Dehra Dun 248009, Uttarakhand, India
关键词
Curie temperature; density functional theory (DFT); magnetic anisotropic energy (MAE); MoSe2; N2O; TRANSITION-METAL ATOMS; NITROUS-OXIDE; ADSORPTION; 1ST-PRINCIPLES;
D O I
10.1109/TED.2021.3116929
中图分类号
TM [电工技术]; TN [电子技术、通信技术];
学科分类号
0808 ; 0809 ;
摘要
This article presents the electronic (magnetic) properties of Mn-doped MoSe2 monolayer (Mn-MoSe2) and nitrous oxide (N2O) adsorbed Mn-doped MoSe2 monolayer (N2O/Mn-MoSe2) utilizing the first principle calculations based on density functional theory (DFT). The adsorption energy and magnetic moment are significantly enhanced in the doped system compared to the pristine MoSe2 monolayer (ML). The impact of adsorption of the gas molecule on d- electrons and bond length of the doped system is investigated. The smaller formation energy (-6.62 eV) indicates the stability of the doped configuration. Likewise, the dilute magnetic semiconductor is revealed from the Mn-MoSe2 and N2O/Mn-MoSe2 based on the band structure calculations. Moreover, modulated bandgap resulted in changed conductivity by a factor of 0.783 (Mn-MoSe2) to 0.622 (N2O/Mn-MoSe2), respectively. Furthermore, to estimate the magnetic stability, magnetic anisotropic energy (MAE) is extracted for the doped system. Thus, the resulting negative value of MAE shows that both Mn-MoSe2 (N2O/Mn-MoSe2) are favorable for in-plane magnetization. Furthermore, Curie temperature ( Tc) and magnetic exchange coupling (J) have been calculated to indicate the robust ferromagnetism in both doped and adsorbed Mn- MoSe2 ML. Moreover, the interaction between the adsorbed N2O gas and the doped ML is verified through the calculation of orbital overlapping, respectively, from the density of states (DOS).
引用
收藏
页码:1634 / 1641
页数:8
相关论文
共 50 条
  • [31] Improved gas sensing properties of copper-doped MoSe2 monolayers: a first-principles study on CO2 and NO2 adsorption
    Jaiswal, S. N.
    Pandey, Bramha P.
    Kumar, Dharmendra
    Mishra, Neha
    Tomar, V. K.
    Kumar, Santosh
    PHYSICA SCRIPTA, 2024, 99 (12)
  • [32] Catalytic decomposition of N2O on iron-embedded C2N monolayer: A DFT study
    Liu, Xinmiao
    Sheng, Li
    MATERIALS TODAY COMMUNICATIONS, 2021, 28
  • [33] Electronic, thermoelectric, transport and optical properties of MoSe2/BAs van der Waals heterostructures
    Li, Yi
    Feng, Zhen
    Sun, Qian
    Ma, Yaqiang
    Tang, Yanan
    Dai, Xianqi
    RESULTS IN PHYSICS, 2021, 23
  • [34] Electronic and magnetic properties of Al-doped WS2 monolayer under strain
    Luo, Min
    Yin, Chentao
    FERROELECTRICS, 2018, 531 (01) : 114 - 121
  • [35] Tuning the electronic and magnetic properties of Mn-doped graphene by gas adsorption and effect of external electric field: First-principles study
    Ma, Huan
    Ma, Ling
    Ma, Liang-Cai
    INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2019, 33 (16):
  • [36] Materials Design for N2O Capture: Separation in Gas Mixtures
    Ballesteros-Plata, Daniel
    Antonio Cecilia, Juan
    Barroso-Martin, Isabel
    Jimenez-Jimenez, Jose
    Infantes-Molina, Antonia
    Rodriguez-Castellon, Enrique
    CATALYSTS, 2022, 12 (12)
  • [37] Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O
    Borycz, Joshua
    Paier, Joachim
    Verma, Pragya
    Darago, Lucy E.
    Xiao, Dianne J.
    Truhlar, Donald G.
    Long, Jeffrey R.
    Gagliardi, Laura
    INORGANIC CHEMISTRY, 2016, 55 (10) : 4924 - 4934
  • [38] Structural and electronic properties of MoS2 and MoSe2 monolayers grown by chemical vapor deposition on Au(111)
    Picker, Julian
    Schaal, Maximilian
    Gan, Ziyang
    Gruenewald, Marco
    Neumann, Christof
    George, Antony
    Otto, Felix
    Forker, Roman
    Fritz, Torsten
    Turchanin, Andrey
    NANOSCALE ADVANCES, 2023, 6 (01): : 92 - 101
  • [39] The structural, magnetic and electronic properties of p-type and n-type doped monolayer WS2 systems
    Zhu, Yuan-Yan
    Zhang, Jian-Min
    SUPERLATTICES AND MICROSTRUCTURES, 2017, 112 : 619 - 627
  • [40] Comparative study of electronic and optical properties of monolayer MoSi2N4 with adsorbed functional groups
    Xu, Defu
    Fan, Qiang
    SOLID STATE COMMUNICATIONS, 2025, 402