A comprehensive theoretical and experimental study on structural and mechanical properties of Si doped ZnO

Abstract

Si4+ is a smaller ion with higher charge compared to Zn2+. When incorporated in ZnO lattice, above a certain amount, the Si4+ ions create defects at the substituted sites. The Zn and O planes are dragged closer to each other by Si substitution while the lattice expansion along c-axis is more than that along a or b axes. However, the c/a ratio decreases continuously. The mechanical property deteriorates with substitution as well at par with the structural changes. Experimentally observed mechanical hardness of Si4+ substituted ZnO pellets decrease with incorporation of Si following the theoretical trend. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.