To study the geometrical and electronic structure of 15R-SiC polytypes, the lattice parameter, band structure, density of states (DOS) and charge density of 15R-SiC are calculated by using density functional theory based on the plane wave pseudopotential approach, and electronic structure and ground properties of 15R-SiC are investigated by the calculated band structure and DOS, the results show that 15R-SiC is an indirect band gap semiconductor, with calculated indirect band gap width being 2.16 eV and band gap dependent on Si 3p and C 2p states. While charge density results show that Si-C bond is a hybrid bond semiconductor strong in covalent bond and weak in ionicity, characterized by intense sp3 hybrid characteristics, which is in accordance with the experimental results. The above mentioned results are considered as theoretical reference for design and application of SiC polytype materials.
We investigate geometric structure, electronic structure and ground properties of 3C-SiC as obtained form first-principles calculations based on density functional theory with the LDA, GGA, B3LYP and HSE06 method. After comparative analysis of the total energy, band structure, density of states and the bulk modulus, we found that 3C-SiC was an indirect band gap semiconductor, the top of valence band was located at Γ point, and the bottom of conduction band was located at X point. The indirect band gap of 3C-SiC calculated by LDA, GGA, B3LYP and HSE06 was 1.34 eV, 1.44 eV, 2.88 eV and 2.26 eV, respectively. Especially for B3LYP and HSE06 methods which clearly calculated the energy splitting and the energy dispersion of both the top of valence band and the bottom of conduction band was in well agreement with the experimental data. These results will provide theoretical basis for the design and application of SiC materials.
Geometric structure and electronic structure of wurtzite ZnO have been calculated adopting first principle plane wave ultrosoft pseudo potential method based on density functional theory, and band structure, electronic state density, differential charge distribution of ZnO have been subjected to systematic analysis, the results of which show that ZnO is a type of wide gap and direct gap semiconductor, with conduction band bottom and valence band top at the point Γ of Brillouin zone and valence band top showing obvious triply degenerateΓ7、Γ9、Γ7,while conduction band bottom beingΓ7. electronic structure calculation shows that Zn 3d narrow orbit between-6 and-4 eV has been fully filled with electrons and that O 2p wide orbit between-4 and 0 eV has also been fully filled with electron. In addition, charge density calculation shows that ZnO is metal oxide semiconductor with hybrid bond characterized by high ionicity and low covalent bond, accordingly, the above mentioned findings are superior to value of calculation mentioned in some documents.
Geometric structure and electronic structures of Zn1-xMgxO alloy under different Mg doped concentrations have been investigated by performing the first-principle calculations based on density functional theory under the generalized gradient approximation (GGA). The calculated results show that there is substantial change in electronic structure of Mg doped MgxZn1-xO alloy, with the constant increase of Mg content, cell parameter a shall be on the gradual increase, with c on gradual decrease and band gap width of MgxZn1-xO alloy on the increase. The research findings show that the position of conduction band bottom is dependent on Mg 2p and Zn 4s. Mg doping results in drift of Mg 2p and Zn 4s toward high energy region, being the root cause for the increase in band gap width,the research results in the paper are in accordance with other experimental results. The above results provide theoretical guidance to the preparation of Zn1-xMgxO alloy in experiment.
Electronic structure and optical properties of 2H-SiC are calculated by the first-principles calculation based on density functional theory, thus to give out the relation of electronic structure and optical properties of 2H-SiC material in theory. It is theoretically predicated that the 2H-SiC is an indirect band gap semiconductor with all valence band maximum located at Γ point in Brillouin zone and conduction band bottom located at M point of Brillouin zone. The optical property of the 2H-SiC for the band-to-band transition is analyzed by using the calculated band structure and density of state. The result of optical properties shows that obvious dielectric peaks appear in 0~10eV which absorb the band edge to correspond to the ultraviolet band. Therefore, 2H-SiC material maybe become the excellent ultraviolet semiconductor material.
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