Shenton, JK;
Bowler, DR;
Cheah, WL;
(2019)
Influence of crystal structure on charge carrier effective masses in BiFeO₃.
Physical Review B
, 100
(8)
, Article 085120. 10.1103/PhysRevB.100.085120.
Preview |
Text
PhysRevB.100.085120.pdf - Published Version Download (3MB) | Preview |
Abstract
Ferroelectric-based photovoltaics have shown great promise as a source of renewable energy, thanks to their in-built charge separation capability, yet their efficiency is often limited by low charge-carrier mobilities. In this paper, we compare the photovoltaic prospects of various phases of the multiferroic material BiFeO 3 by evaluating their charge-carrier effective masses from first-principles simulations. We identify a tetragonal phase with the promising combination of a large spontaneous polarization and relatively light charge carriers. From a systematic investigation of the octahedral distortions present in BiFeO 3 , we clarify the relationship between structure and effective masses. This relationship is explained in terms of changes to the orbital character and overlap at the band edges that result from changes in the geometry. Our findings suggest some design principles for how to tune effective masses in BiFeO 3 and similar materials through the manipulation of their crystal structures in experimentally accessible ways.
| Type: | Article |
|---|---|
| Title: | Influence of crystal structure on charge carrier effective masses in BiFeO₃ |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevB.100.085120 |
| Publisher version: | https://doi.org/10.1103/PhysRevB.100.085120 |
| Language: | English |
| Additional information: | This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Band gap, Carrier dynamics, Crystal structure, Density of states, Electronic structure, Ferroelectricity, First-principles calculations |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10080283 |
Archive Staff Only
 |
View Item |
