CAJ | 학술논문

基于第一性原理的密度泛函理论对V, N单掺杂和V-N共掺杂ZnO的电子结构和光学性质进行了对比研究.结果表明:三种掺杂均在可见光区域出现光吸收增强的现象,其中V-N共掺最为明显;结合能的计算发现V-N共掺的ZnO体系相对V, N单掺而言结构更稳定,因此V-N共掺的ZnO是一种稳定而有效的光催化剂.进一步研究表明,阴-阳离子共掺的形式可以很好地应用于光电化学领域,并可以制备出高性能稳定的短波光电材料.
기우제일성원리적밀도범함이론대V, N단참잡화V-N공참잡ZnO적전자결구화광학성질진행료대비연구.결과표명:삼충참잡균재가견광구역출현광흡수증강적현상,기중V-N공참최위명현;결합능적계산발현V-N공참적ZnO체계상대V, N단참이언결구경은정,인차V-N공참적ZnO시일충은정이유효적광최화제.진일보연구표명,음-양리자공참적형식가이흔호지응용우광전화학영역,병가이제비출고성능은정적단파광전재료.
@@@@Based on density functional theory of first-principle theory, we systematically investigate the electronic structure and optical property of V-, N-monodoping and V-N codopiong and compare with pure ZnO. The results show that the absorption in the visible light region is enhanced for the doped system, especially for V-N codoped ZnO. The calculated biding energy indicates that the V-N codoping is the most stable system, thus, V-N codoped ZnO is considered as an ideal photocatalyst. Moreover, the method of anion-cation codoping could be better used in photoelectrochemistry and also in the preparation of stable and high performance short wavelength photoelectron devices.