Vol.4 No.4 (April 2014)
First-Principles Investigation of Electronic Structure and Optical Properties in N-S
To analyze the electronic structures and optical properties of pure-ZnO and N-S codoped ZnO, the defect formation and ionization energy, density of states, conductivity, dielectric constant and adsorption coefficient of varies complexes were calculated by the first-principles calculation methods based on Density Functional Theory (DFT). It is found that 3N-S codoping in ZnO not only enhances N acceptor solubility, but also leads to shallower acceptor energy, demonstrating that 3N-S codoping can obtain a high-quality and more stable p-type ZnO. Furthermore, as the incorporation of N atoms is increasing, the ionization energies of the complexes are sharply decreasing, and the conductivity of the system is enhanced. In addition, the calculation of the dielectric functions and adsorption spectrum shows that 3N-S codoped ZnO has interesting characteristic in the low-energy region. We expect that this theory study might be helpful for the experimental results.
胡宏铎 , 陈兰丽 (2014) N-S共掺ZnO的电子结构和光学性质的第一性原理研究。 应用物理， 4， 46-52. doi: 10.12677/APP.2014.44007
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