First-Principles Conductance Calculations of Ag-Al Co-Doped ZnO

Hong Lin Tan; Cong Ying Jia; Xiao Xu Ge; Chao Xiang

doi:10.4028/www.scientific.net/AMR.468-471.1726

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 468-471First-Principles Conductance Calculations of Ag-Al...

First-Principles Conductance Calculations of Ag-Al Co-Doped ZnO

Abstract:

Based on Density Functional Theory (DFT) first-principles plane-wave ultra-soft pseudo-potential method, we calculated the electronic structure of wurtzite ZnO, Ag-doped ZnO and Ag-Al co-doped ZnO. And we anglicized of energy band structure, electron density of states of Ag-doped and Ag- Al co-doped ZnO crystal. The results indicated: Ag-doped ZnO introduced the deep accepter level in the energy gap, carrier (hole) located near the top of the valence band. And when we add active donor Al to the Ag-Al doped ZnO, the main level moved to low-energy, forming a shallow acceptor level. Meanwhile, the acceptor level got wider, non-localized features got significantly, improving the doping concentration and stability of the system.