About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Controlling the Electronic Conductivity of Hematite (α-Fe2O3) via Biaxial Mechanical Strain: A Density Functional Theory Study |
Author(s) |
Mostafa Youssef, Sheriff Naziru Abdulmutalib |
On-Site Speaker (Planned) |
Mostafa Youssef |
Abstract Scope |
Hematite (α-Fe2O3) is an earth-abundant and a key technological material intended for photoelectrochemical water splitting. However, its main drawback is its overall low electronic conductivity. Meanwhile, mechanical strain is known to modulate transport processes in materials. Herein, we aim to understand the effect of biaxial strain both compressive and tensile on the electronic conductivity of hematite. Prior work showed that in strain-free hematite slow small polarons predominates over fast large polarons but they both co-exist. In this work, we employ density functional theory equipped with on-site Hubbard terms to pinpoint mechanical strain states that can enhance the electronic conductivity. This can be achieved via altering the free energy landscape in favor of fast large polarons, via increasing the concentration of charge carriers by reducing the band gap, or via reducing the effective mass of large polarons. This work provides general strategies to enhance the electronic conductivity in wide-band gap semiconductors. |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, Other, |