User menu

Accès à distance ? S'identifier sur le proxy UCLouvain

Convergence of quasiparticle band structures of Si and Ge nanowires in the GW approximation and the validity of scissor shifts

Primary tabs

Peelaers, H. Partoens, B. Giantomassi, Matteo [UCL] Rangel, Tonatiuh [UCL] Goossens, E. Rignanese, Gian-Marco [UCL] Gonze, Xavier [UCL] Peeters, F.M. [UCL]

Starting from fully converged density-functional theory calculations, the quasiparticle corrections are calculated for different sized Si and Ge nanowires using the GW approximation. The effectiveness of recently developed techniques in speeding up the convergence of the quasiparticle calculations is demonstrated. The complete quasiparticle band structures are also obtained using an interpolation technique based on maximallylocalized Wannier functions. From the quasiparticle results, we assess the correctness of the commonly applied scissor-shift correction. Dispersion changes are observed, which are also reflected in changes in the effective band masses calculated taking into account quasiparticle corrections.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2011
Language Anglais
Journal information "Physical review. B, Condensed matter and materials physics" - Vol. 83, no. 4, p. 045306 (2011)
Peer reviewed yes
Publisher American institute of physics ((United States) [S.l.])
issn 1098-0121
e-issn 1550-235X
Publication status Publié
Affiliations UCL - SSS/IONS/NEUR - Clinical Neuroscience
UCL - SST/IMCN/NAPS - Nanoscopic Physics
UCL - (SLuc) Service de radiologie
Links
  1. Thelander C., Agarwal P., Brongersma S., Eymery J., Feiner L.F., Forchel A., Scheffler M., Riess W., Ohlsson B.J., Gösele U., Samuelson L., Nanowire-based one-dimensional electronics, 10.1016/s1369-7021(06)71651-0
  2. Duan Xiangfeng, Huang Yu, Cui Yi, Wang Jianfang, Lieber Charles M., 10.1038/35051047
  3. Cui Y., Functional Nanoscale Electronic Devices Assembled Using Silicon Nanowire Building Blocks, 10.1126/science.291.5505.851
  4. Cui Y., Nanowire Nanosensors for Highly Sensitive and Selective Detection of Biological and Chemical Species, 10.1126/science.1062711
  5. Patolsky F., Zheng G., Hayden O., Lakadamyali M., Zhuang X., Lieber C. M., Electrical detection of single viruses, 10.1073/pnas.0406159101
  6. Tian Bozhi, Kempa Thomas J., Lieber Charles M., Single nanowire photovoltaics, 10.1039/b718703n
  7. Schmidt Volker, Wittemann Joerg V., Senz Stephan, Gösele Ulrich, Silicon Nanowires: A Review on Aspects of their Growth and their Electrical Properties, 10.1002/adma.200803754
  8. Wu Yue, Cui Yi, Huynh Lynn, Barrelet Carl J., Bell David C., Lieber Charles M., Controlled Growth and Structures of Molecular-Scale Silicon Nanowires, 10.1021/nl035162i
  9. Jagannathan Hemanth, Deal Michael, Nishi Yoshio, Woodruff Jacob, Chidsey Christopher, McIntyre Paul C., Nature of germanium nanowire heteroepitaxy on silicon substrates, 10.1063/1.2219007
  10. Wang Dunwei, Dai Hongjie, Low-Temperature Synthesis of Single-Crystal Germanium Nanowires by Chemical Vapor Deposition, 10.1002/anie.200290047
  11. Ng Man-Fai, Zhou Liping, Yang Shuo-Wang, Sim Li Yun, Tan Vincent B. C., Wu Ping, Theoretical investigation of silicon nanowires: Methodology, geometry, surface modification, and electrical conductivity using a multiscale approach, 10.1103/physrevb.76.155435
  12. Kagimura R., Nunes R. W., Chacham H., Structures of Si and Ge Nanowires in the Subnanometer Range, 10.1103/physrevlett.95.115502
  13. Fernández-Serra M. V., Adessi Ch., Blase X., Surface Segregation and Backscattering in Doped Silicon Nanowires, 10.1103/physrevlett.96.166805
  14. Peelaers H., Partoens B., Peeters F. M., Properties of B and P doped Ge nanowires, 10.1063/1.2752107
  15. Leao C. R., Fazzio A., da Silva Antonio J. R., Confinement and Surface Effects in B and P Doping of Silicon Nanowires, 10.1021/nl080403d
  16. Rurali Riccardo, Palummo Maurizia, Cartoixà Xavier, Convergence study of neutral and charged defect formation energies in Si nanowires, 10.1103/physrevb.81.235304
  17. Peelaers H., Partoens B., Peeters F. M., Phonon Band Structure of Si Nanowires: A Stability Analysis, 10.1021/nl802613p
  18. Peelaers H., Partoens B., Peeters F. M., Phonons in Ge nanowires, 10.1063/1.3236526
  19. Rurali Riccardo, Colloquium: Structural, electronic, and transport properties of silicon nanowires, 10.1103/revmodphys.82.427
  20. Hedin Lars, New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem, 10.1103/physrev.139.a796
  21. W. G. Aulbur, Solid State Physics (1999)
  22. Bruno Mauro, Palummo Maurizia, Marini Andrea, Del Sole Rodolfo, Olevano Valerio, Kholod Alexandre N., Ossicini Stefano, Excitons in germanium nanowires: Quantum confinement, orientation, and anisotropy effects within a first-principles approach, 10.1103/physrevb.72.153310
  23. Bruno Mauro, Palummo Maurizia, Marini Andrea, Del Sole Rodolfo, Ossicini Stefano, From Si Nanowires to Porous Silicon: The Role of Excitonic Effects, 10.1103/physrevlett.98.036807
  24. Zhao Xinyuan, Wei C. M., Yang L., Chou M. Y., Quantum Confinement and Electronic Properties of Silicon Nanowires, 10.1103/physrevlett.92.236805
  25. Yan Jia-An, Yang Li, Chou M. Y., Size and orientation dependence in the electronic properties of silicon nanowires, 10.1103/physrevb.76.115319
  26. Lu A.J., Zhang R.Q., A comparative study of the electronic band structures of hydrogen-terminated silicon chains by density functional theory with and without GW correction, 10.1016/j.ssc.2007.11.011
  27. Davies J. J., Smith L. C., Wolverson D., Kochereshko V. P., Cibert J., Mariette H., Boukari H., Wiater M., Karczewski G., Wojtowicz T., Gust A., Kruse C., Hommel D., Excitons in motion in II-VI semiconductors, 10.1002/pssb.200983167
  28. Yang Li, Spataru Catalin D., Louie Steven G., Chou M. Y., Enhanced electron-hole interaction and optical absorption in a silicon nanowire, 10.1103/physrevb.75.201304
  29. Palummo Maurizia, Amato Michele, Ossicini Stefano, Ab initiooptoelectronic properties of SiGe nanowires: Role of many-body effects, 10.1103/physrevb.82.073305
  30. Palummo Maurizia, Iori Federico, Del Sole Rodolfo, Ossicini Stefano, Giant excitonic exchange splitting in Si nanowires: First-principles calculations, 10.1103/physrevb.81.121303
  31. Bruno M., Palummo M., Ossicini S., Del Sole R., First-principles optical properties of silicon and germanium nanowires, 10.1016/j.susc.2006.12.021
  32. Li Changsheng, Bescond M., Lannoo M., GW investigation of interface-induced correlation effects on transport properties in realistic nanoscale structures, 10.1103/physrevb.80.195318
  33. Gonze X., Amadon B., Anglade P.-M., Beuken J.-M., Bottin F., Boulanger P., Bruneval F., Caliste D., Caracas R., Côté M., Deutsch T., Genovese L., Ghosez Ph., Giantomassi M., Goedecker S., Hamann D.R., Hermet P., Jollet F., Jomard G., Leroux S., Mancini M., Mazevet S., Oliveira M.J.T., Onida G., Pouillon Y., Rangel T., Rignanese G.-M., Sangalli D., Shaltaf R., Torrent M., Verstraete M.J., Zerah G., Zwanziger J.W., ABINIT: First-principles approach to material and nanosystem properties, 10.1016/j.cpc.2009.07.007
  34. Gonze Xavier, A brief introduction to the ABINIT software package, 10.1524/zkri.220.5.558.65066
  35. Troullier N., Martins José Luriaas, Efficient pseudopotentials for plane-wave calculations, 10.1103/physrevb.43.1993
  36. Ismail-Beigi Sohrab, Truncation of periodic image interactions for confined systems, 10.1103/physrevb.73.233103
  37. Rozzi Carlo A., Varsano Daniele, Marini Andrea, Gross Eberhard K. U., Rubio Angel, Exact Coulomb cutoff technique for supercell calculations, 10.1103/physrevb.73.205119
  38. Bruneval Fabien, Gonze Xavier, AccurateGWself-energies in a plane-wave basis using only a few empty states: Towards large systems, 10.1103/physrevb.78.085125
  39. Marzari Nicola, Vanderbilt David, Maximally localized generalized Wannier functions for composite energy bands, 10.1103/physrevb.56.12847
  40. Souza Ivo, Marzari Nicola, Vanderbilt David, Maximally localized Wannier functions for entangled energy bands, 10.1103/physrevb.65.035109
  41. Mostofi Arash A., Yates Jonathan R., Lee Young-Su, Souza Ivo, Vanderbilt David, Marzari Nicola, wannier90: A tool for obtaining maximally-localised Wannier functions, 10.1016/j.cpc.2007.11.016
  42. Slater J. C., Koster G. F., Simplified LCAO Method for the Periodic Potential Problem, 10.1103/physrev.94.1498
  43. Oshikiri M., Aryasetiawan F., Imanaka Y., Kido G., Quasiparticle effective-mass theory in semiconductors, 10.1103/physrevb.66.125204
Bibliographic reference Peelaers, H. ; Partoens, B. ; Giantomassi, Matteo ; Rangel, Tonatiuh ; Goossens, E. ; et. al. Convergence of quasiparticle band structures of Si and Ge nanowires in the GW approximation and the validity of scissor shifts. In: Physical review. B, Condensed matter and materials physics, Vol. 83, no. 4, p. 045306 (2011)
Permanent URL http://hdl.handle.net/2078.1/71281