The lattice parameters for the derivatives of cadmium telluride,CdTe1-xSbx,with the zinc blend crystal structure are calculated using the generalized gradient approximation method; which is based on the density functi...The lattice parameters for the derivatives of cadmium telluride,CdTe1-xSbx,with the zinc blend crystal structure are calculated using the generalized gradient approximation method; which is based on the density functional theory （DFT）. The effects of antimony （Sb） on the lattices,electric bands,electronic state density,absorption spectroscopy,and band gap between the valence band maximum （VBM） and the conduction band minimum （CBM） of CdTe1-xSbx are discussed. The results show that the antimonic atoms in the lattice are advantageous in promoting the hole concentration and conductivities of CdTe1-xSbx. The increase of the Sb content in CdTe1-xSbx reduces the interaction among Cd,Te,and Sb; resulting in a decreased binding energy within CdTe1-xSbx as well as an increase in the electronic gap. Also discussed are the mechanics for the lattice phase change of CdTe1-xSbx at x=0.5.展开更多
文摘The lattice parameters for the derivatives of cadmium telluride,CdTe1-xSbx,with the zinc blend crystal structure are calculated using the generalized gradient approximation method; which is based on the density functional theory （DFT）. The effects of antimony （Sb） on the lattices,electric bands,electronic state density,absorption spectroscopy,and band gap between the valence band maximum （VBM） and the conduction band minimum （CBM） of CdTe1-xSbx are discussed. The results show that the antimonic atoms in the lattice are advantageous in promoting the hole concentration and conductivities of CdTe1-xSbx. The increase of the Sb content in CdTe1-xSbx reduces the interaction among Cd,Te,and Sb; resulting in a decreased binding energy within CdTe1-xSbx as well as an increase in the electronic gap. Also discussed are the mechanics for the lattice phase change of CdTe1-xSbx at x=0.5.
