Logo of Science Foundation Ireland  Logo of the Higher Education Authority, Ireland7 Capacities
Ireland's High-Performance Computing Centre | ICHEC
Home | News | Infrastructure | Outreach | Services | Research | Support | Education & Training | Consultancy | About Us | Login


Title:Origin of the bipolar doping behavior of SnO from x-ray spectroscopy and density functional theory
Authors:N. F. Quackenbush, J. P. Allen, D. O. Scanlon, S. Sallis, J. A. Hewlett, A. S. Nandur, B. Chen, K. E. Smith, C. Weiland, D. A. Fischer, J. C. Woicik, B. E. White, G. W. Watson, and L. F. J. Piper, 2013
Abstract: The origin of the almost unique combination of optical transparency and the ability to bipolar dope tin monoxide is explained using a combination of soft and hard X-ray photoemission spectroscopy, O K-edge X-ray emission and absorption spectroscopy, and density functional theory calculations incorporating van der Waals corrections. We reveal that the origin of the high hole mobility, bipolar ability, and transparency is a result of (i) significant Sn 5s character at the valence band maximum (due to O 2p–Sn 5s antibonding character associated with the lone pair distortion), (ii) the combination of a small indirect band gap of 0.7 eV (Γ–M) and a much larger direct band gap of 2.6–2.7 eV, and (iii) the location of both band edges with respect to the vacuum level. This work supports Sn2+-based oxides as a paradigm for next-generation transparent semiconducting oxides.
ICHEC Project:Defect Properties of Tin Monoxide
Publication:Chem. Mater., 2013, 25 (15), pp 3114–3123
URL: http://pubs.acs.org/doi/abs/10.1021/cm401343a
Status: Published

return to publications list