The new solid solution of double transition metal MXenes: Atomistic modeling of two-dimensional YScX (X= C and N)

被引:8
作者
Amoudeh, Zeynab [1 ]
Amiri, Peiman [1 ]
Aliakbari, Amir [1 ]
机构
[1] Shahid Chamran Univ Ahvaz, Fac Sci, Dept Phys, Ahvaz, Iran
关键词
2D materials; YScX (X = C and N) MXenes; Density functional theory; Structural stability; Optoelectronic properties; Thermal properties; OPTICAL-PROPERTIES; 1ST-PRINCIPLES; ELECTRIDE; THERMODYNAMICS; TEMPERATURE; STABILITY; SURFACE; ANODE; MOS2; Y2C;
D O I
10.1016/j.solidstatesciences.2023.107306
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
In this paper, the structural and dynamical stability, electronic, optical, and thermodynamic properties of a new solid solution of two transition metals YScX (X = C and N) MXenes have been studied. The calculation is carried out based on density functional theory (DFT) and the pseudopotential technique. The results obtained from the structural, thermodynamical, and dynamical stability have shown that 2D YScC and YScN MXenes are structurally stable and their experimental synthesis is possible. Total density of states and band structure calculations show that YScX (X = C and N) MXene exhibits metallic behavior using LDA, GGA, and GGA + HSE06 approximations. According to the total density of states results, it can be concluded that the YScX MXenes have a pseudogap close to the Fermi level and at the left side, which justifies the structural stability of the studied monolayers. The plots of electron charge density distribution and electron localization function justify the metallic nature of the mentioned structures. The large negative values of the real part of the dielectric function indicate that 2D YScX (X = C and N) MXenes have a metallic Drude-like behavior. The saturation of the surface of 2D monolayers with various F, O, OH, and H functional groups does not change the metallic properties, the only exception that reveals the semiconductor property in the HSE06 method is YScCH2 Mxene where no atomic orbital intersects the Fermi level. In addition, the onset of the absorption spectrum of YScX (X = C and N) MXenes corresponds to zero photon energy, which is a confirmation of the metallic properties of the investigated structures. The GGA + HSE06 method enables faster electromagnetic beam propagation through the 2D materials, particularly in the x-direction of the hexagonal structure, resulting in a lower absorption coefficient and optical conductivity of 2D monolayers compared to the GGA method. The rising trend of entropy with temperature provides evidence for the endothermic behavior of YScC and YScN monolayers. Unlike heat capacity, the Debye temperature of YScX (X = C and N) MXenes decreases with respect to temperature T, according to the inverse relationship between the Debye temperature and the heat capacity. Due to structural and dynamic stability and layered structure with the nature of covalent and metallic bonds, YScX MXenes are a suitable choice for use in electrical connections and as a protective coating with a low friction level.
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页数:19
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共 71 条
[1]   First-principles Study on the Structural, Electronic, and Optical Properties of Ca1-xSrxSe Alloys [J].
Ahmadian, F. ;
Salary, A. .
JOURNAL OF THE KOREAN PHYSICAL SOCIETY, 2016, 68 (02) :227-237
[2]   Ab-initio study of the optical properties of 2D Yn+1Cn (n=1, 2, and 3) MXenes and bulk of YC [J].
Aliakbari, Amir ;
Amiri, Peiman ;
Salehi, Hamdollah .
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2023, 1222
[3]   First-principles investigation of the structural and dynamical stability, electronic and thermal properties of two-dimensional Yn+1Cn (n=1, 2, and 3) MXenes [J].
Aliakbari, Amir ;
Amiri, Peiman ;
Salehi, Hamdollah .
FLATCHEM, 2022, 31
[4]   Structural, elastic, electronic, thermal, and phononic properties of yttrium carbide: First-principles calculations [J].
Aliakbari, Amir ;
Amiri, Peiman .
MATERIALS CHEMISTRY AND PHYSICS, 2021, 270
[5]   Prediction of new 2D Hf2Br2N2 monolayer as a promising candidate for photovoltaic applications [J].
Almayyali, Ali Obies Muhsen ;
Jappor, Hamad Rahman .
MATERIALS CHEMISTRY AND PHYSICS, 2023, 294
[6]   Linear optical properties of solids within the full-potential linearized augmented planewave method [J].
Ambrosch-Draxl, Claudia ;
Sofo, Jorge O. .
COMPUTER PHYSICS COMMUNICATIONS, 2006, 175 (01) :1-14
[7]   Ab-initio study of structural stability, electronic and optical properties of X2GeSe (X = P and Sb) monolayers [J].
Amiri, Peiman ;
Mokhtaripoor, Navid ;
Aliakbari, Amir ;
Salehi, Hamdollah .
SOLID STATE COMMUNICATIONS, 2022, 343
[8]  
Anasori B., 2022, Graphene 2D Mater., P1
[9]   2D metal carbides and nitrides (MXenes) for energy storage [J].
Anasori, Babak ;
Lukatskaya, Maria R. ;
Gogotsi, Yury .
NATURE REVIEWS MATERIALS, 2017, 2 (02)
[10]   Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes) [J].
Anasori, Babak ;
Xie, Yu ;
Beidaghi, Majid ;
Lu, Jun ;
Hosler, Brian C. ;
Hultman, Lars ;
Kent, Paul R. C. ;
Gogotsi, Yury ;
Barsoum, Michel W. .
ACS NANO, 2015, 9 (10) :9507-9516