摘要: Abstract A systematic ab initio study, using the local spin density approximation, of electronic properties Ga x P y M compounds, where is a transition metal substituting or atoms in GaP host semiconductor lattice presented. This study oriented towards early identification intermediate band materials recent interest as new photovoltaic to exceed efficiency single gap and even tandems two solar cells. M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu Zn have been explored metals Sc, Fe 32 31 Cr exhibited desired band.
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John F Dobson, Giovanni Vignale, Mukunda P Das, None, Electronic density functional theory : recent progress and new directions Plenum Press. ,(1998)
Robert G. Parr, Density-functional theory of atoms and molecules ,(1989)
Antonio Luque, Antonio Martí, Increasing the Efficiency of Ideal Solar Cells by Photon Induced Transitions at Intermediate Levels Physical Review Letters. ,vol. 78, pp. 5014- 5017 ,(1997) , 10.1103/PHYSREVLETT.78.5014
Pablo Ordejón, Emilio Artacho, José M. Soler, Self-consistent order- N density-functional calculations for very large systems Physical Review B. ,vol. 53, ,(1996) , 10.1103/PHYSREVB.53.R10441
H. Katayama-Yoshida, K. Sato, Spin and charge control method of ternary II–VI and III–V magnetic semiconductors for spintronics: theory vs. experiment Journal of Physics and Chemistry of Solids. ,vol. 64, pp. 1447- 1452 ,(2003) , 10.1016/S0022-3697(03)00126-4
J. J. Fernández, C. Tablero, P. Wahnón, Development of the exact exchange scheme using a basis set framework International Journal of Quantum Chemistry. ,vol. 91, pp. 157- 164 ,(2003) , 10.1002/QUA.10459
D. M. Bylander, Leonard Kleinman, 4f resonances with norm-conserving pseudopotentials. Physical Review B. ,vol. 41, pp. 907- 912 ,(1990) , 10.1103/PHYSREVB.41.907
D. M. Ceperley, B. J. Alder, Ground state of the electron gas by a stochastic method Physical Review Letters. ,vol. 45, pp. 566- 569 ,(1980) , 10.1103/PHYSREVLETT.45.566
P. Hohenberg, W. Kohn, Inhomogeneous Electron Gas Physical Review. ,vol. 136, pp. 864- 871 ,(1964) , 10.1103/PHYSREV.136.B864
KM Yu, W Walukiewicz, J Wu, W Shan, JW Beeman, MA Scarpulla, OD Dubon, P Becla, None, Diluted II-VI Oxide Semiconductors with Multiple Band Gaps Physical Review Letters. ,vol. 91, pp. 246403- 246403 ,(2003) , 10.1103/PHYSREVLETT.91.246403