The DOI matches its Crossref record; 4 of the 4 references it cites were found in a registry or an index.
Accurate Band Gaps for Semiconductors from Density Functional Theory
Abstract
An essential issue in developing semiconductor devices for photovoltaics and thermoelectrics is to design materials with appropriate band gaps plus the proper positioning of dopant levels relative to the bands. Local density (LDA) and generalized gradient approximation (GGA) density functionals generally underestimate band gaps for semiconductors and sometimes incorrectly predict a metal. Hybrid functionals that include some exact Hartree−Fock exchange are known to be better. We show here for CuInSe 2, the parent compound of the promising CIGS Cu(In x Ga 1− x )Se 2 solar devices, that LDA and GGA obtain gaps of 0.0−0.01 eV (experiment is 1.04 eV), while the historically first global hybrid functional, B3PW91, is surprisingly better than B3LYP with band gaps of 1.07 and 0.95 eV, respectively. Furthermore, we show that for 27 related binary and ternary semiconductors, B3PW91 predicts gaps with a mean average deviation (MAD) of only 0.09 eV, which is substantially better than all modern hybrid functionals.
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Cites
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Compound Copper Chalcogenide Nanocrystals
Coughlan, C., Ibáñez, M., Dobrozhan, O., Singh, A., Cabot, A., & Ryan, K. M. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00376 · Cited by 930
Monolayer atomic crystal molecular superlattices
Wang, C., He, Q., Halim, U., Liu, Y., Zhu, E., Lin, Z., Xiao, H., Duan, X., Feng, Z., Cheng, R., et al. (2018) · Nature · doi:10.1038/nature25774 · Cited by 444
Self-citationLe Bahers, T., Rérat, M., & Sautet, P. (2014) · The Journal of Physical Chemistry C · doi:10.1021/jp409724c · Cited by 319
Khan, M. S., Li, Y., Li, D.-S., Qiu, J., Xu, X., & Yang, H. Y. (2023) · Nanoscale Advances · doi:10.1039/d3na00627a · Cited by 283
π-Electron Conjugation in Two Dimensions
Gutzler, R., & Perepichka, D. F. (2013) · Journal of the American Chemical Society · doi:10.1021/ja408355p · Cited by 265
Metadata
- Authors
- Xiao, H., Tahir-Kheli, J., & Goddard, W. A.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-01-18
- Volume
- 2
- Issue
- 3
- Pages
- 212-217
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2061056394
- Cited by
- 644
- References
- 4
- FWCI
- 14.77
- Type
- journal article
- Language
- en
- Open access
- closed
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