The Community for Technology Leaders
RSS Icon
Subscribe
Issue No.02 - March/April (2010 vol.12)
pp: 18-27
Yosuke Kanai , Lawrence Livermore National Laboratory
Jeffrey C. Grossman , Massachusetts Institute of Technology
ABSTRACT
<p>Quantum mechanical electronic structure calculations are playing an ever-expanding role in advancing nanotechnology as well as in advancing our understanding and design of new functional materials. Recent research utilizing quantum mechanical electronic structure calculations is helping to improve upon our understanding of existing nanomaterials&#x2014;and predict new nanomaterials&#x2014;for photovoltaic applications.</p>
INDEX TERMS
Quantum mechanical, optoelectronics, photovoltaics, solar cells, nanoscience and nanotechnology, electronic structure calculations
CITATION
Yosuke Kanai, Jeffrey C. Grossman, "Theory and Simulation of Nanostructured Materials for Photovoltaic Applications", Computing in Science & Engineering, vol.12, no. 2, pp. 18-27, March/April 2010, doi:10.1109/MCSE.2010.50
REFERENCES
1. W. Huynh, J.J. Dittmer, and A.P. Alivisatos, "Hybrid Nanorod-Polymer Solar Cells," Science, vol. 295, no. 5564, 2002, pp. 2425–2427.
2. C.J. Brabec, N.S. Sariciftci, and J.C. Hummelen, "Plastic Solar Cells," Advanced Functional Materials, vol. 11, no. 1, 2001, pp. 15–26.
3. P. Hohenberg and W. Kohn, "Inhomogeneous Electron Gas," Physical Rev., vol. 136, no. 3b, 1964, pp. B864–B871.
4. R. Car and M. Parinello, "Unified Approach for Molecular Dynamics and Density-Functional Theory," Physical Rev. Letters, vol. 55, no. 22, 1985, pp. 2471–2474.
5. E. Runge and E.K.U. Gross, "Density-Functional Theory for Time-Dependent Systems," Physical Rev. Letters, vol. 53, no. 12, 1984, pp. 997–1000.
6. F. Gygi et al., "Large-Scale First-Principles Molecular Dynamics Simulations on the Blue Gene/L Platform Using the Qbox Code," Proc. Int'l Conf. High-Performance Networking and Computing, IEEE CS Press, 2005, pp. 24.
7. W. Kohn, "Density Functional and Density Matrix Method Scaling Linearly with the Number of Atoms," Physical Rev., vol. 76, no. 17, 1996, pp. 3168–3171.
8. G. Onida, L. Reining, and A. Rubio, "Electronic Excitations: Density-Functional Versus Many-Body Green's-Function Approaches," Rev. Modern Physics, vol. 74, no. 2, 2002, pp. 601–659.
9. W.M. Foulkes et al., "Quantum Monte Carlo Simulations of Solids," Rev. Modern Physics, vol. 73, no. 1, 2001, pp. 33–83.
10. M.S. Hybertsen and S.G. Louie, "Electron Correlation in Semiconductors and Insulators: Band Gaps and Quasiparticle Energies," Physical Rev., vol. 34, no. 8, 1986, pp. 5390–5413.
11. J.C. Grossman, "Benchmark Quantum Monte Carlo Calculations," J. Chemical Physics, vol. 117, no. 1434, 2002; doi:10.1063/1.1487829.
12. A. Williamson, R. Hood, and J. Grossman, "Linear-Scaling Quantum Monte Carlo Calculations," Physical Rev. Letters, vol. 87, no. 24, 2001, http://prola.aps.org/pdf/PRL/v87/i24e246406 .
13. J.M. Soler et al., "The Siesta Method for ab initio Order-N Materials Simulation," J. Physics: Condensed Matter, vol. 14, no. 11, 2002, pp. 2745–2779.
14. Z. Wu, J.B. Neaton, and J.C. Grossman, "Quantum Confinement and Electronic Properties of Tapered Silicon Nanowires," Physical Rev. Letters, vol. 100, no. 24, 2008; doi: 10.1103/PhysRevLett.100.246804.
15. Z. Wu, J.B. Neaton, and J.C. Grossman, "Charge Separation in Strained Silicon Nanowires," Nano Letters, vol. 9, no. 6, 2009, pp. 2418–2422.
16. S.R. Forrest, "The Limits to Organic Photovoltaic Cell Efficiency," MRS Bulletin, vol. 30, no. 1, 2005, pp. 28–32.
17. H. Park et al., "Nanomechanical Oscillations in a Single-C60 Transistor," Nature, vol. 407, 2000, pp. 57–60.
18. A. Kahn, N. Koch, and W. Gao, "Electronic Structure and Electrical Properties of Interfaces between Metals and Conjugated Molecular Films," J. Polymer Science B, vol. 41, no. 21, 2003, pp. 2529–2548.
19. J.B. Neaton et al., "Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces," Physical Rev. Letters, vol. 97, no. 21, 2006; doi: 10.1103/PhysRevLett.97.216405.
20. J. Sau et al., "Electronic Energy Levels of Weakly Coupled Nanostructures: C60-Metal Interfaces," Physical Rev. Letters, vol. 101, no. 2, 2008; doi: 10.1103/PhysRevLett.101.026804.
21. X. Zhu and S.G. Louie, "Quasiparticle Band Structure of Thirteen Semiconductors and Insulators," Physical Rev. B, 1991, vol. 43, no. 17, pp. 14142–14156.
22. G.M. Rignanese, X. Blase, and S.G. Louie, "Quasiparticle Effects on Tunneling Currents: A Study of C2H4 Adsorbed on the Si(001)-(2×1) Surface," Physical Rev. Letters, vol. 86, no. 10, 2001; doi: 10.1103/PhysRevLett.86.2110.
23. S.Y. Quek et al., "Negative Differential Resistance in Transport through Organic Molecules on Silicon," Physical Rev. Letters, vol. 98, no. 6, 2007; doi: 10.1103/PhysRevLett.98.066807.
24. R. Shaltaf et al., "Band Offsets at the Si/SiO2 Interface from Many-Body Perturbation Theory," Physical Rev. Letters, vol. 100, no. 18, 2008; doi: 10.1103/PhysRevLett.100.186401.
25. Z. Wu, Y. Kanai, and J.C. Grossman, "Quantum Monte Carlo Calculations of the Energy-Level Alignment at Hybrid Interfaces: Role of Many-Body Effects," Physical Rev. B, vol. 79, no. 20, 2009; doi: 10.1103/PhysRevB.79.201309.
22 ms
(Ver 2.0)

Marketing Automation Platform Marketing Automation Tool