Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications
作者： Silvana Botti , José A. Flores-Livas , Maximilian Amsler , Stefan Goedecker , Miguel A. L. Marques
DOI: 10.1103/PHYSREVB.86.121204
关键词:
摘要: We present state-of-the-art first-principles calculations of the electronic and optical properties of silicon allotropes with interesting characteristics for applications in thin-film solar cells. …
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archives-ouvertes.fr参考文章(65)
Maximilian Amsler, Stefan Goedecker, Crystal structure prediction using the minima hopping method Journal of Chemical Physics. ,vol. 133, pp. 224104- 224104 ,(2010) , 10.1063/1.3512900
Waldemar Hellmann, R. G. Hennig, Stefan Goedecker, C. J. Umrigar, Bernard Delley, T. Lenosky, Questioning the existence of a unique ground-state structure for Si clusters Physical Review B. ,vol. 75, pp. 085411- ,(2007) , 10.1103/PHYSREVB.75.085411
Shantanu Roy, Stefan Goedecker, Martin J. Field, Evgeni Penev, A minima hopping study of all-atom protein folding and structure prediction. Journal of Physical Chemistry B. ,vol. 113, pp. 7315- 7321 ,(2009) , 10.1021/JP8106793
Kuo Bao, Stefan Goedecker, Kenji Koga, Frédéric Lançon, Alexey Neelov, Structure of large gold clusters obtained by global optimization using the minima hopping method Physical Review B. ,vol. 79, pp. 041405- ,(2009) , 10.1103/PHYSREVB.79.041405
Alex Willand, Matthias Gramzow, S. Alireza Ghasemi, Luigi Genovese, Thierry Deutsch, Karsten Reuter, Stefan Goedecker, Structural metastability of endohedral silicon fullerenes Physical Review B. ,vol. 81, pp. 201405- ,(2010) , 10.1103/PHYSREVB.81.201405
José A. Flores-Livas, Maximilian Amsler, Thomas J. Lenosky, Lauri Lehtovaara, Silvana Botti, Miguel A. L. Marques, Stefan Goedecker, High-Pressure Structures of Disilane and Their Superconducting Properties Physical Review Letters. ,vol. 108, pp. 117004- ,(2012) , 10.1103/PHYSREVLETT.108.117004
Xavier Gonze, Gian-Marco Rignanese, Matthieu Verstraete, Jean-Michel Beuken, Yann Pouillon, Razvan Caracas, Francois Jollet, Marc Torrent, Gilles Zerah, Masayoshi Mikami, Philippe Ghosez, Marek Veithen, Jean-Yves Raty, Valerio Olevano, Fabien Bruneval, Lucia Reining, Rex Godby, Giovanni Onida, Donald R Hamann, Douglas C Allan, A brief introduction to the ABINIT software package Zeitschrift Fur Kristallographie. ,vol. 220, pp. 558- 562 ,(2005) , 10.1524/ZKRI.220.5.558.65066
G. Kresse, J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Computational Materials Science. ,vol. 6, pp. 15- 50 ,(1996) , 10.1016/0927-0256(96)00008-0
G. Kresse, J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B. ,vol. 54, pp. 11169- 11186 ,(1996) , 10.1103/PHYSREVB.54.11169
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865