ALL-ELECTRON MIXED BASIS CALCULATIONS ON MONOLAYER ILMENITE
Abstract
Two-dimensional (2D) materials from naturally occurring minerals exhibits interesting physical properties. Ilmenite exists naturally in earth and play an important role in Earth’s magnetism. Recently, a novel 2D material ‘Ilmenene’ has been successfully exfoliated from the naturally occurring titanate ore ilmenite using the liquid phase exfoliation. 2D material exhibits many unique physical properties that is absence in its bulk counterpart. When anatase TiO2 is sensitized with ilmenene, the photocatalytic activity is enhanced. The 2D ilmenene also exhibits a weak ferromagnetism at room temperature due to surface spin-induced anisotropy and charge transfer excitations. However, the optical, electronics, structural and magnetic properties of 2D ilmenene are yet to be completely understood. We proposed to study electronic, optical, and magnetic properties of novel 2D ilmenene based on first-principles all-electron mixed basis approach. This study may pave the way for tuning the electronic and magnetic properties of 2D ilmenene via strain engineering that may have important potential for applications as efficient visible light photocatalysts for hydrogen production and spintronic devices.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Aug 11, 2021
- Source ID
- FA23862014011
Entities
People
- Khian-Hooi Chew
Organizations
- Air Force Office of Scientific Research
- United States Air Force
- Universiti Malaya