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The Mechanical and Piezoelectric Properties of La-Doped ZnO
1College of Creative Arts, Universiti Teknologi Mara (UiTM) Shah Alam, Selangor, Shah Alam, Selangor,
2Faculty of Applied Science, Universiti Teknologi Mara (UiTM) , Shah Alam, Selangor, Malaysia
*Email Address : oskar@uitm.edu.my
Abstract : In recent years, there have been many applications for piezoelectric as part of energy harvesting devices. It has attracted much attention as a promising method to convert waste energy into usable energy. Energy harvesting using piezoelectric material is one of the research topics due to its high scalability and simple device design. Optimizing lanthanum (La) doping in the zinc oxide (ZnO) structure increases piezoelectricity, producing better energy harvesters. We have focused on the mechanical properties and piezoelectric coefficient (d_33) of La-doped ZnO based on the study of first-principle calculations with density functional theory (DFT). The generalized gradient approximation with Perdew-Burke-Ernzerhof and for solids (GGA-PBEsol) functional was employed using CASTEP and GULP simulation codes. The mechanical properties of La-doped ZnO are slightly lower than that of pure ZnO. The value of the piezoelectric coefficient (d_33) and the piezoelectric potential generated from the pure ZnO and La-doped ZnO was found to increase from 10.00 pC/N to 14.46 pC/N. The calculation results are in good agreement with the previous experimental findings, and the research can provide a theoretical basis for applying La-doped ZnO as a piezoelectric nanogenerator material in the future. Keywords: Density Functional Theory (DFT), mechanical properties, piezoelectric properties, zinc oxide
Keywords : Density Functional Theory (DFT), mechanical properties, piezoelectric properties, zinc oxide