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Semiconductors Used in Photovoltaic and Photocatalytic Devices: Assessing Fundamental Properties from DFT
Abstract
The photovoltaic and photocatalytic systems generally use at least one semiconductor in their architecture which role is to absorb the light or to transport the charge carriers. Despite the large variety of working principles encountered in these systems, they share some fundamental steps such as light absorption, exciton dissociation, and charge carrier diffusion. These phenomena are governed by fundamental properties of the semiconductor like the bandgap, the dielectric constant, the charge carrier effective masses, and the exciton binding energy. The ability of density functional theory to compute all of these properties is evaluated. From the particularly good results obtained with the HSE06 functional, it can be concluded that DFT is a reliable tool for the evaluation and prediction of these key properties which open nice perpectives for in silico design of improved semiconductors for solar energy application. In the light of these calculations, some experimental observations on the difference of efficiencies between semiconductors like TiO 2 anatase and rutile or ZnO are interpreted.
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Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Hybrid functionals based on a screened Coulomb potential
Heyd, J., Scuseria, G. E., & Ernzerhof, M. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1564060 · Cited by 19,629
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Adamo, C., & Barone, V. (1999) · The Journal of Chemical Physics · doi:10.1063/1.478522 · Cited by 19,042
Walter, M. G., Warren, E. L., McKone, J. R., Boettcher, S. W., Mi, Q., Santori, E. A., & Lewis, N. S. (2010) · Chemical Reviews · doi:10.1021/cr1002326 · Cited by 9,388
Hagfeldt, A., Boschloo, G., Sun, L., Kloo, L., & Pettersson, H. (2010) · Chemical Reviews · doi:10.1021/cr900356p · Cited by 8,931
Band parameters for III–V compound semiconductors and their alloys
Vurgaftman, I., Meyer, J. R., & Ram-Mohan, L. R. (2001) · Journal of Applied Physics · doi:10.1063/1.1368156 · Cited by 7,376
Influence of the exchange screening parameter on the performance of screened hybrid functionals
Krukau, A. V., Vydrov, O. A., Izmaylov, A. F., & Scuseria, G. E. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2404663 · Cited by 7,005
Yella, A., Lee, H.-W., Tsao, H. N., Yi, C., Chandiran, A. K., Nazeeruddin, M. K., Diau, E. W.-G., Yeh, C.-Y., Zakeeruddin, S. M., & Grätzel, M. (2011) · Science · doi:10.1126/science.1209688 · Cited by 5,977
Heyd, J., Scuseria, G. E., & Ernzerhof, M. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2204597 · Cited by 5,288
Metadata
- Authors
- Le Bahers, T., Rérat, M., & Sautet, P.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-03-13
- Volume
- 118
- Issue
- 12
- Pages
- 5997-6008
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2334752021
- Cited by
- 319
- References
- 55
- FWCI
- 7.86
- Type
- journal article
- Language
- en
- Open access
- closed
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