| In recent years,with the rapid development of material informatics,research related to it has gradually become an international hotspot.Material informatics is widely used in the structural design and performance prediction of electronic information semiconductor materials.The electronic information semiconductor materials of group 14 elements have attracted the consideration of researchers all over the world due to their remarkable and distinct physical properties.The research and development of various new group 14 elements electronic information semiconductor materials has provided material support for the progress of science and technology in the field of microelectronics,and is of great significance to the state economy,defense capability,and Contemporary technology.The analysis of the structural models and physical properties of group 14 electronic information semiconductor materials is based on the basic principles of material informatics,and is studied through computer technology and information science technology.The structural models of more than ten new group 14 electronic information semiconductor materials in this paper were obtained through the crystal structure prediction software RG~2.The structural information was optimized using the CASTEP program package,and complex physical information was systematically processed and integrated,then output in the form of data.The potential application directions of these materials were discussed.The new electronic material information and property information studied in this paper can enrich and supplement existing material information databases,providing theoretical support for the further development of material informatics.Based on the theory of material informatics,using the random Random method based on Group and Graph theory(RG~2)for crystal structure prediction,the structural models of two new fourteen group element electronic information semiconductor materials were obtained,which are C2 phase and Cmcm phase.Use the CASTEP software package to analyze,process,and output its structural and physical information.The new electronic information semiconductor material C2-Si is a novel indirect band gap electronic information material with a band gap of 0.716 e V;C2-Si has a high light absorption ability in the visible light range,and is superior to more than ten other theoretically reported silicon based electronic information materials.The super strong light absorption ability means that C2-Si may have potential applications in the optical field in the future.The group 14 elements electronic information semiconductor materials in the Cmcm phase are named o C24 C24,o C24 Si24,and o C24Ge24,respectively.Due to the band gap of 4.386 e V of o C24 C24,it is possible to apply it to the field of radiation resistant high-frequency microwave devices.While o C24 Si24is a direct band gap electronic information material with a band gap of 1.047 e V,its visible light absorption capacity is greater than that of diamond silicon.In addition,the minimum thermal conductivity(κmin)of o C24 Si24 is slightly smaller than that of diamond silicon and Lonsdaleite Si,but greater than Cm Si,Si96,and I41/amd Si64.Direct band gap,higherκmin and good light absorption ability make o C24 Si24promising as an excellent candidate material for manufacturing solar cells,optoelectronic devices,and other microelectronic devices.Then,based on the atomic structures of 2H and 3C,three different structural fragments,A,B,and C,were obtained using a random sampling strategy combined with graph theory.They were stacked in different order to obtain six 8H phase silicon materials.Compared with c-Si,8H silicon allotropes have higher enthalpy of several me V/atom.However,due to their similar stacking methods,the structural information and electronic energy band information of the six 8H phase silicon materials are very similar.By analyzing the effective mass of electrons and holes in these six 8H phase silicon materials,it is found that they have great potential in the field of manufacturing high-speed microelectronic devices.Based on the principles of material informatics,density functional theory research has found that these novel electronic information semiconductor materials have excellent stability and electronic band structure properties,and have the potential for widespread application.In this article,these theoretical studies have contributed to the existing material information database and laid a foundation for the practical synthesis of new group 14 element electronic information semiconductor materials in the future. |
