{"title":"Theoretical prediction of hexagonal ternary phase Mo2Ga2C and its evolution to layered carbide Mo2C","authors":"Shouxin Cui, Biao Ma, W. Feng, Jun Li","doi":"10.1139/cjp-2024-0017","DOIUrl":null,"url":null,"abstract":"The stable structure of Mo2Ga2C was determined by using a combination of crystal structure searching technique and first-principles calculations. Mo2Ga2C crystallizes a hexagonal layered structure of space group P63/ m m c (No. 194), which is the typical structure of conventional M n+1AX n phases. The dynamical and mechanical stability of the predicted structure is confirmed by the phonon dispersion and elastic constants, respectively. The structural stability of Mo2Ga2C is investigated by analyzing the stability of chemical bonds under tensile and shear deformations. Layered structural stability of Mo2Ga2C is determined by the strength of covalent Mo–Ga bond under tensile and shear strains. The stress–strain relationships of Mo2Ga2C are evaluated and compared with Mo2GaC. Two-dimensional layered Mo2C can be obtained by the selective removal of Ga atoms from Mo2Ga2C. Theoretical prediction of monolayer Mo2C is metallic, and has potential application as anode and thermoelectric material.","PeriodicalId":9413,"journal":{"name":"Canadian Journal of Physics","volume":null,"pages":null},"PeriodicalIF":1.1000,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Canadian Journal of Physics","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1139/cjp-2024-0017","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
The stable structure of Mo2Ga2C was determined by using a combination of crystal structure searching technique and first-principles calculations. Mo2Ga2C crystallizes a hexagonal layered structure of space group P63/ m m c (No. 194), which is the typical structure of conventional M n+1AX n phases. The dynamical and mechanical stability of the predicted structure is confirmed by the phonon dispersion and elastic constants, respectively. The structural stability of Mo2Ga2C is investigated by analyzing the stability of chemical bonds under tensile and shear deformations. Layered structural stability of Mo2Ga2C is determined by the strength of covalent Mo–Ga bond under tensile and shear strains. The stress–strain relationships of Mo2Ga2C are evaluated and compared with Mo2GaC. Two-dimensional layered Mo2C can be obtained by the selective removal of Ga atoms from Mo2Ga2C. Theoretical prediction of monolayer Mo2C is metallic, and has potential application as anode and thermoelectric material.
期刊介绍:
The Canadian Journal of Physics publishes research articles, rapid communications, and review articles that report significant advances in research in physics, including atomic and molecular physics; condensed matter; elementary particles and fields; nuclear physics; gases, fluid dynamics, and plasmas; electromagnetism and optics; mathematical physics; interdisciplinary, classical, and applied physics; relativity and cosmology; physics education research; statistical mechanics and thermodynamics; quantum physics and quantum computing; gravitation and string theory; biophysics; aeronomy and space physics; and astrophysics.