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Based on the plane waveultra soft pseudopotential method of density functional theory (DFT), the electronic structures and optical properties of intrinsic AIN, CAIN, Na - AIN and C-Na- AIN were calculated. It is concluded that after doping, lattice distortion occurs in each system compared with intrinsic AIN, and the binding energy of C - Na-AIN system is the smallest and the system is the most stable. Compared with the intrinsic AIN, the band gap width of the doped system decreases to varying degrees, resulting in an increase in the probability of electron transition in the system, especially in the C-Na- AIN system, which requires less energy for electron transition. After doping, the absorption band edge has a red shift, which widens the response range of AIN system to light and enhances the light absorption. Moreover, C-Na- AIN system has the strongest light absorption ability in the visible light region. From the analysis of dielectric function diagram, it can be seen that C-Na-AIN system has the largest dielectric constant, indicating that its charge binding ability is the strongest, the stability of the system is strong, and the polarization ability is the best. [ABSTRACT FROM AUTHOR]

Based on the first principle method of density functional theory, this paper studies the stabilities, electronic structures, and optical properties of Sc, C single doped and co-doped MgS systems. The results show that compared with the intrinsic MgS system, the binding energy of the doped system is still negative, indicating that the doped systems are in a stable state. Among them, the binding energy of Sc-C co-doped MgS system is the smallest, indicating that Sc-C co-doped system is the most stable. After doping, the band gap width of the system decreases, indicating that the energy of electron transition from valence band to conduction band decreases. In addition, the doping system has an obvious red shift in the low-energy region, indicating that Sc and C doping can effectively broaden the response range of the system to visible light. Among them, Sc-C-MgS system produces impurity levels near the Fermi level, and the band gap width is small. The absorption coefficient is the best in the visible light range. It can be inferred that Sc-C co-doping can be used as an effective means to improve the photocatalytic activity of MgS system. [ABSTRACT FROM AUTHOR]

The electronic structure, magnetic properties and optical properties of anatase TiO2 and Cr doped anatase TiO2 ( 1/8, 1/16, 1/32) were studied by first principles GGA + U method. The calculation results show that the binding energy of Ti 0. 9375 Cr0. 0625 O2 is the smallest in all doping systems. Therefore, the stability of Ti 0. 9375 Cr0. 0625 O2 system is higher than that of Ti0. 875 Cr0. 125 O2 and Ti0. 96875 Cr0. 03125 O2, the doping of Cr leads to lattice distortion, which is beneficial to the separation of photogenerated holes and electron pairs, and improves the photocatalytic performance. At the same time, because of the interaction of Cr - 3d and 0 - 2p electrons, the doped system presents ferromagnetic properties, and with the increase of doping concentration, the system will have better ferromagnetic properties. Compared with the intrinsic TiO2, the absorption band edge of the doped system is red shifted and the spectral response range is enlarged, Moreover, with the increase of doping concentration, the light response range also increases, which effectively enhances the absorption ability of the system for visible light. [ABSTRACT FROM AUTHOR]