Electron band structures have been calculated from first principles using the Full Potential Linearized Augmented Plane Wave (FLAPW) computational code (1), including nonlocal screened exchange (sX-LDA) and spin-orbit effects (2, 3) for representative elemental, binary III-V and II-VI semiconductors, and configurationally optimized
Predicted band gaps for narrow gap semiconductors
and InSb) are all within 20% of experimental values, compared with errors of over 100% (negative band gaps) obtained with previous calculations based on the Local Density Approximation. Effects of
conduction band dispersion on TPV device quantum efficiency are illustrated.