Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session M64: Optoelectronic and Photovoltaic Energy Conversion
8:00 AM–10:24 AM,
Wednesday, March 6, 2024
Room: 211AB
Sponsoring
Unit:
GERA
Chair: Simo Pajovic, Massachusetts Institute of Technology
Abstract: M64.00007 : The defect chemistry of emerging, wide-bandgap absorber BiOI
9:12 AM–9:24 AM
Presenter:
Adair Nicolson
(University College London)
Authors:
Adair Nicolson
(University College London)
Seán R Kavanagh
(Imperial College London)
Alex Ganose
(Imperial College London)
David O Scanlon
(University of Birmingham)
From the family of bismuth-based absorbers, BiOI has emerged as a leading candidate due to its improved air stability and lack of ultrafast charge-carrier localization, which can pose a challenge for many Bi containing PIMs originating from the reduction in dimensionality.[1,2,3] However, large concentrations of electron traps have been measured in BiOI thin films, the potential source of poor device performance.[4]
Therefore, in this project we perform the first, complete investigation into all intrinsic point defect in BiOI at the hybrid DFT level, using the ShakenBreak method to thoroughly search the complex defect potential energy surface.[5] This will allow the identification of harmful defects and guide the development of fabrication processes to reduce their impact.
[1] Y.-T. Huang, S. R. Kavanagh, D. O. Scanlon, A. Walsh, R. L. Z. Hoye, Nanotechnology, 2021, 32, 132004.
[2] D. S. Bhachu, S. J. A. Moniz, S. Sathasivam, D. O. Scanlon, A. Walsh, S. M. Bawaked, M. Mokhtar, A. Y. Obaid, I. P. Parkin, J. Tang and C. J. Carmalt, Chem. Sci., 2016, 7, 4832
[3] A. M. Ganose, M. Cuff, K. T. Butler, A. Walsh, D. O. Scanlon, Chem. Mater., 2016, 28, 1980
[4] S. Lal, M. Righetto, A. M. Ulatowski, S. G. Motti, Z. Sun, J. L. MacManus-Driscoll, R. L. Z. Hoye, L. M. Herz, J. Phys. Chem. Lett., 2023, 14, 6620–6629
[5] I. Mosquera-Lois, S. R. Kavanagh, D. O. Scanlon, A. Walsh, npj Comput. Mater., 2023, 9, 1 —11
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