Structural, electronic and optical properties of two-dimensional (M2/3Y1/3)2CO2(M = Mo,W) iMXene

被引:12
作者
Mostafaei, Alireza [1 ]
Faizabadi, Edris [2 ]
Semiromi, Ebrahim Heidari [1 ]
机构
[1] Univ Kashan, Dept Phys, Kashan 8731753153, Iran
[2] Iran Univ Sci & Technol, Sch Phys, Tehran 1684613114, Iran
关键词
two-dimensional materials; iMXene; electronic and optical properties; dielectric function; the real and imaginary part; absorption; THERMAL-CONDUCTIVITY; MXENE; TRANSPORT;
D O I
10.1088/1361-6528/abb5d0
中图分类号
TB3 [工程材料学];
学科分类号
0805 ; 080502 ;
摘要
Two-dimensional (2D) transition metal carbides and nitrides, known as MXenes, are continuously growing in terms of both crystalline and composition varieties. They have received significant attention in science and technology. The new members of MXenes with in-plane ordered double transition metals have been named as iMXenes. In this study, we have investigated the electronic structures and optical properties of 2D (Mo2/3Y1/3)(2)CO(2)and (W2/3Y1/3)(2)CO(2)iMXene monolayers, using a set of density functional theory calculations. We found that the (Mo2/3Y1/3)(2)CO(2)and (W2/3Y1/3)(2)CO(2)2CO2 are semiconductors with indirect bandgaps of 0.477 eV and 0.655 eV, respectively. To investigate the optical properties, we calculated the absorption spectrum and reflectivity percentage of these structures alongxandzdirections using the real and imaginary parts of the dielectric function. It is observed that the real and imaginary parts of their dielectric functions possess many peaks in the energy region of less than 3.1 eV. Interestingly, they show high absorption in the visible and UV regions, implying the potential applications of these semiconducting iMXenes in solar cells and optical nanodevices.
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页数:8
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共 54 条
  • [1] OPTICAL-RESPONSE OF HIGH-TEMPERATURE SUPERCONDUCTORS BY FULL-POTENTIAL LAPW BAND-STRUCTURE CALCULATIONS
    ABT, R
    KAMBROSCHDRAXL, C
    KNOLL, P
    [J]. PHYSICA B, 1994, 194 (pt 2): : 1451 - 1452
  • [2] Tuning the electronic and optical properties of XP(X = Al,Ga) monolayer semiconductors using biaxial strain effect: Modified Becke-Johnson calculations
    Akbari, Ahmad
    Naseri, Mosayeb
    Jalilian, Jaafar
    [J]. CHEMICAL PHYSICS LETTERS, 2018, 691 : 181 - 189
  • [3] Phase-dependent electronic and magnetic properties of Ti2C monolayers
    Akgenc, B.
    Mogulkoc, A.
    Durgun, E.
    [J]. JOURNAL OF APPLIED PHYSICS, 2020, 127 (08)
  • [4] New predicted two-dimensional MXenes and their structural, electronic and lattice dynamical properties
    Akgenc, Berna
    [J]. SOLID STATE COMMUNICATIONS, 2019, 303
  • [5] Intriguing of two-dimensional Janus surface-functionalized MXenes: An ab initio calculation
    Akgenc, Berna
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2020, 171 (171)
  • [6] Blaha P., 2001, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties
  • [7] Insights into the elastic properties of RE-i-MAX phases and their potential exfoliation into two-dimensional RE-i-MXenes
    Champagne, A.
    Ricci, F.
    Barbier, M.
    Ouisse, T.
    Magnin, D.
    Ryelandt, S.
    Pardoen, T.
    Hautier, G.
    Barsoum, M. W.
    Charlier, J-C
    [J]. PHYSICAL REVIEW MATERIALS, 2020, 4 (01)
  • [8] 2D Nanomaterials for Cancer Theranostic Applications
    Cheng, Liang
    Wang, Xianwen
    Gong, Fei
    Liu, Teng
    Liu, Zhuang
    [J]. ADVANCED MATERIALS, 2020, 32 (13)
  • [9] Strain-tunable electronic structures and optical properties of semiconducting MXenes
    Cui, Jingjing
    Peng, Qiong
    Zhou, Jian
    Sun, Zhimei
    [J]. NANOTECHNOLOGY, 2019, 30 (34)
  • [10] Electronic structure, bonding characteristics, and mechanical properties in (W2/3Sc1/3)2AIC and (W2/3Y1/3)2AIC i-MAX phases from first-principles calculations
    Dahlqvist, Martin
    Thore, Andreas
    Rosen, Johanna
    [J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2018, 30 (30)