The N-doping effects on the electronic properties of Cu2O crystals are investigated using density functional theory. The calculated results show that N-doped Cu2O with or without oxygen vacancy exhibits different modi...The N-doping effects on the electronic properties of Cu2O crystals are investigated using density functional theory. The calculated results show that N-doped Cu2O with or without oxygen vacancy exhibits different modifications of electronic band structure. In N anion-doped Cu2O, some N 2p states overlap and mix with the O 2p valence band, leading to a slight narrowing of band gap compared with the undoped Cu2O. However, it is found that the coexistence of both N impurity and oxygen vacancy contributes to band gap widening which may account for the experimentally observed optical band gap widening by N doping.展开更多
First-principles calculations based on density functional theory （DFr） and the generalized gradient approximation （GGA） have been used to study the adsorption of CO molecule on the Cu2O（111） oxygen-vacancy surfa...First-principles calculations based on density functional theory （DFr） and the generalized gradient approximation （GGA） have been used to study the adsorption of CO molecule on the Cu2O（111） oxygen-vacancy surface. Calculations indicate that the C-O bond is weakened upon adsorption compared with that over perfect surface. In addition, with the density increase of the defective sites, the adsorption energies of the defect-CO configuration increase whereas the C-O bond nearly remains constant.展开更多
基金Project supported by the National High Technology Research and Development Program of China (Grant No. 2009AA03 Z428)the National Natural Science Foundation of China (Grant No. 50872005)the Innovation Foundation of BUAA for Ph. D.Graduates and the Fundamental Research Funds for the Central Universities (Grant No. YWF-12-LKGY-005)
文摘The N-doping effects on the electronic properties of Cu2O crystals are investigated using density functional theory. The calculated results show that N-doped Cu2O with or without oxygen vacancy exhibits different modifications of electronic band structure. In N anion-doped Cu2O, some N 2p states overlap and mix with the O 2p valence band, leading to a slight narrowing of band gap compared with the undoped Cu2O. However, it is found that the coexistence of both N impurity and oxygen vacancy contributes to band gap widening which may account for the experimentally observed optical band gap widening by N doping.
基金Supported by the National Natural Science Foundation of China (No. 10676007) and NCETFJ
文摘First-principles calculations based on density functional theory （DFr） and the generalized gradient approximation （GGA） have been used to study the adsorption of CO molecule on the Cu2O（111） oxygen-vacancy surface. Calculations indicate that the C-O bond is weakened upon adsorption compared with that over perfect surface. In addition, with the density increase of the defective sites, the adsorption energies of the defect-CO configuration increase whereas the C-O bond nearly remains constant.
