Surface Energy of In-Doped ZnO Studied by PAW+U Method

Abstract:

Surface energies of indium doped ZnO were calculated to explain the polarized growth of ZnO nanodisks due to indium doping. Calculation results show that the surface energy of ZnO (0001) surface is much larger than that of ZnO (10 1 0) surface, leading to a preferred growth direction of [0001] for pure ZnO. At a doping rate of 1/8, the surface energies of indium doped ZnO are greatly reduced, but the surface energy of (0001) surface is still larger than that of (10 1 0) surface. At a doping rate of 1/4, the surface energies are decreased further, and the surface energy of (0001) surface is lower than that of (10 1 0) surface. Hence, growth of ZnO along [10 1 0] direction is made possible by heavy indium doping.

• Periodical: Materials Science Forum (Volumes 561-565)
• Pages: 1861-1864
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.561-565.1861
• Online since: October 2007
• Authors: You Son Gu, Jun Jie Qi, Yue Zhang
• Keywords: First-Principle Calculations, In-Doped ZnO, Nanodisk, Surface Energy

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