Native defects in LiTaO3 photocatalyst : a DFT study

• Main Author: Loke, Yin Yin.
• Other Authors: Su Haibin
• Format: Final Year Project
• Language: English
• Published: 2010
• Subjects: DRNTU::Engineering::Materials
• Online Access: http://hdl.handle.net/10356/36176
• Institution: Nanyang Technological University

First principle calculations based on density-functional theory were conducted to investigate the formation energies of various native defects in lithium tantalate, LiTaO3, a prospective photo catalyst for the splitting of water. The formation of various defects is found to be sensitive to the growt...