The properties of semiconducting solids are determined by the imperfections they contain. Established physical phenomena can be converted into practical design principles for optimizing defects and doping in a broad range of technology-enabling materials.
References
Stoneham, A. M. Theory of Defects in Solids (Oxford Univ. Press, 1975).
Pantelides, S. T. Rev. Mod. Phys. 50, 797–858 (1978).
Koster, G. F. & Slater, J. C. Phys. Rev. 95, 1167–1176 (1954).
Baraff, G. A. & Schlüter, M. Phys. Rev. Lett. 41, 892–895 (1978).
Lindefelt, U. & Zunger, A. Phys. Rev. B 24, 5913–5931 (1981).
Lany, S. & Zunger, A. Phys. Rev. B 78, 235104 (2008).
Freysoldt, C. et al. Rev. Mod. Phys. 86, 253–305 (2014).
Zhang, S. B. & Northrup, J. E. Phys. Rev. Lett. 67, 2339–2342 (1991).
Wei, S.-H. Comput. Mater. Sci. 30, 337–348 (2004).
Hart, G. L. W. & Zunger, A. Phys. Rev. Lett. 87, 275508 (2001).
Wang, N. et al. Phys. Rev. B 89, 045142 (2014).
Yu, Y. G., Zhang, X. & Zunger, A. Phys. Rev. B 95, 085201 (2017).
Chen, S., Walsh, A., Gong, X.-G. & Wei, S.-H. Adv. Mater. 25, 1522–1539 (2013).
Zunger, A. Appl. Phys. Lett. 83, 57–59 (2003).
Walukiewicz, W. Physica B 302–303, 123–134 (2001).
Walukiewicz, W. Phys. Rev. B 37, 4760–4763 (1988).
Zhang, S. B., Wei, S.-H. & Zunger, A. J. Appl. Phys. 83, 3192–3196 (1998).
Zhang, S. B., Wei, S.-H. & Zunger, A. Phys. Rev. Lett. 84, 1232–1235 (2000).
Walsh, A. et al. Chem. Mater. 25, 2924–2926 (2013).
Lany, S. & Zunger, A. Phys. Rev. Lett. 98, 045501 (2007).
Horwat, D. et al. J. Phys. D: Appl. Phys. 43, 132003 (2010).
Buckeridge, J., Scanlon, D. O., Walsh, A. & Catlow, C. R. A. Comput. Phys. Commun. 185, 330–338 (2014).
Mazin, I. I. et al. Nat. Commun. 5, 4261 (2014).
Yang, W. S. et al. Science 356, 1376–1379 (2017).
Buckeridge, J. et al. Phys. Rev. Lett. 114, 016405 (2015).
Neumark, G. F. Mat. Sci. Eng. R 21, 1–46 (1997).
Fioretti, A. N. et al. Adv. Electron. Mater. 3, 1600544 (2017).
Zhang, S. B., Wei, S.-H., Zunger, A. & Katayama-Yoshida, H. Phys. Rev. B 57, 9642–9656 (1998).
Walsh, A., Payne, D. J., Egdell, R. G. & Watson, G. W. Chem. Soc. Rev. 40, 4455–4463 (2011).
Brandt, R. E., Stevanović, V., Ginley, D. S. & Buonassisi, T. MRS Commun. 5, 265–275 (2015).
Walsh, A., Scanlon, D. O., Chen, S., Gong, X. G. & Wei, S.-H. Angew. Chemie Int. Ed. 54, 1791–1794 (2015).
Steirer, K. X. et al. ACS Energy Lett. 1, 360–366 (2016).
Fröhlich, H. Adv. Phys. 3, 325–361 (1954).
Stoneham, A. M. et al. J. Phys. Condens. Matter 19, 255208 (2007).
Perkins, J. D. et al. Phys. Rev. B 84, 205207 (2011).
Zhang, S. B., Wei, S.-H. & Zunger, A. Phys. Rev. Lett. 78, 4059–4062 (1997).
Segev, D. & Wei, S.-H. Phys. Rev. Lett. 91, 126406 (2003).
Sokol, A. A. et al. Faraday Discuss. 134, 267–282 (2007).
Lyons, J. L., Janotti, A. & Van de Walle, C. G. Appl. Phys. Lett. 95, 252105 (2009).
Li, J., Wei, S.-H., Li, S.-S. & Xia, J.-B. Phys. Rev. B 74, 081201 (2006).
Buckeridge, J., Jevdokimovs, D., Catlow, C. R. A. & Sokol, A. A. Phys. Rev. B 94, 180101 (2016).
Lejaeghere, K. et al. Science 351, aad3000 (2016).
Kumagai, Y. & Oba, F. Phys. Rev. B 89, 195205 (2014).
Goyal, A., Gorai, P., Peng, H., Lany, S. & Stevanović, V. Comput. Mater. Sci. 130, 1–9 (2017).
Broberg, D. et al. Preprint at http://arxiv.org/abs/1611.07481 (2016).
Medasani, B. et al. npj Comput. Mater. 2, 1 (2016).
Berger, D. et al. J. Chem. Phys. 141, 024105 (2014).
Materials Genome Initiative for Global Competitiveness (National Science and Technology Council, 2011).
Gautier, R. et al. Nat. Chem. 7, 308–316 (2015).
Butler, K. T., Frost, J. M., Skelton, J. M., Svane, K. L. & Walsh, A. Chem. Soc. Rev. 45, 6138–6146 (2016).
Acknowledgements
A.W. acknowledges support from the Royal Society, the EPSRC (grant no. EP/K016288/1) and the EU Horizon2020 Framework (STARCELL, grant no. 720907). A.Z. is supported by the US Department of Energy, Office of Science, Basic Energy Science, MSE Division under grant no. DE-FG02-13ER46959, and by EERE Sun Shot initiative under DE-EE0007366.
Author information
Authors and Affiliations
Corresponding authors
Rights and permissions
About this article
Cite this article
Walsh, A., Zunger, A. Instilling defect tolerance in new compounds. Nature Mater 16, 964–967 (2017). https://doi.org/10.1038/nmat4973
Published:
Issue Date:
DOI: https://doi.org/10.1038/nmat4973
- Springer Nature Limited
This article is cited by
-
Electronic defects in metal oxide photocatalysts
Nature Reviews Materials (2022)
-
The defect challenge of wide-bandgap semiconductors for photovoltaics and beyond
Nature Communications (2022)
-
Quantum point defects in 2D materials - the QPOD database
npj Computational Materials (2022)
-
Interplay Between Electronic States and Structural Stability in Cation-Deficient VCoSb, NbCoSb, and TaCoSb Half-Heuslers
Journal of Electronic Materials (2022)
-
Review of computational approaches to predict the thermodynamic stability of inorganic solids
Journal of Materials Science (2022)