Ab Initio Simulation of Nano/Micro ZnO Surface and Interface Properties
Motivated by the synthesis of nano/micro zinc oxide (ZnO) materials and application in gas sensors in my group, we carry out multi-scale numerical simulations on the surface and interface properties of ZnO nanostructures. The simulation results will largely assist our understanding of the mechanisms of gas-sensing and crystal growth ofnanomaterials.First, ab initio calculations were employed to explore the mechanism of ZnO based gas sensors with surface reconstruction taking into consideration. The mix-terminated ( 1010 ) ZnO surface was focused. By simulating the adsorption process of various gases, i.e. H2, CO2, NH3 and ethanol (C2H5OH) gases, onto ZnO (1010) surface, the changes of configuration and electronic structure were compared. Based on these calculations, gas-sensing mechanism was revealed that both reconstruction and electron transfers result in change of electronic conductance of gas sensors. Second, density functional theory (DFT) was used to investigate ZnO interfacial properties at the junction, which is significant both in crystal growth and in applications. The stable model of the interface was obtained through DFT calculation and the energy needed to break the twin plane junction was calculated.
Density functional theory (DFT) surface interface gas-sensing ZnO
Ya-Pu Zhao Quanzi Yuan Bin-Bin Wang
State Key Laboratory of Nonlinear Mechanics (LNM),Institute of Mechanics,Chinese Academy of Sciences,Beijing 100190,China
国际会议
北京
英文
171-177
2008-09-24(万方平台首次上网日期,不代表论文的发表时间)