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- 저자 : Hou Qingyu (검색결과 2 건)
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Hou Qingyu,Qi Mude,Yin Xiang,Wang Zhichao,Sha Shulin 한국물리학회 2022 Current Applied Physics Vol.33 No.-
Doping of isovalent (S, Se, and Te) elements in ZnO is a new doping method. However, the factors affecting the photocatalytic performance of a doped system by triaxial strain are often ignored. In this study, we have applied strain on model and performed first-principle calculation to investigate the effect of triaxial strain on the stability of the doped system, red shift of the absorption spectrum, electric dipole moment, and carrier lifetime. Calculation results showed that all doped systems exhibited high binding energy and stability under unstrained conditions. However, when the applied strain was increased, the energy of all the systems increased, and the stability decreased. The stability, red shift of absorption spectrum, electric dipole moment, and carrier lifetime of all doped systems were studied. When the tensile strain was 5%, the red shift of the absorption spectrum and the electric dipole moment of the doped system (Zn36SO35) were the largest. Moreover, the carrier lifetime of the doped system (Zn36SO35) was the longest. Considering the red shift of the absorption spectrum, electric dipole moment, and carrier lifetime, the photocatalytic performance of the doped system (Zn36SO35) was the best, when the tensile strain was 5%.
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Effects of strain on the optical and magnetic properties of Ce-doped ZnO
Zhenchao Xu,Qingyu Hou,Feng Guo,Xiaofang Jia,Cong Li,Wenling Li 한국물리학회 2018 Current Applied Physics Vol.18 No.12
The magnetic and optical properties of Ce-doped ZnO systems have been widely demonstrated, but the effects of different strains of Ce-doped ZnO systems remain unclear. To solve these problems, this study identified the effects of biaxial strain on the electronic structure, absorption spectrum, and magnetic properties of Ce-doped ZnO systems by using a generalized gradient approximation + U (GGA + U) method with plane wave pseudopotential. Under unstrained conditions, the formation energy decreased, the system became stable, and the doping process became easy with the increase in the distances between two Ce atoms. The band gap of the systems with different strains became narrower than that of undoped ZnO without strain, and the absorption spectra showed a red shift. The band gap narrowed, and the red shift became weak with the increase of compressive strain. By contrast, the band gap widened, and the red shift became significant with the increase of tensile strain. The red shift was significant when the tensile strain was 3%. The systems with −1%, 0%, and 1% strains were ferromagnetic. For the first time, the magnetic moment of the system with −1% strain was found to be the largest, and the system showed the greatest beneficial value for diluted magnetic semiconductors. The systems with −3%, −2%, 2%, and 3% strains were non-magnetic, and they had no value for diluted magnetic semiconductors. The ferromagnetism of the system with −1% strain was mainly caused by the hybrid coupling of Ce-4f, Ce-5d, and O-2p orbits. This finding was consistent with Zener's Ruderman–Kittel–Kasuya–Yosida theory. The results can serve as a reference for the design and preparation of new diluted magnetic semiconductors and optical functional materials.
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