【摘 要】
:
Divalent IIA metals such as Be, Mg, Ca, Sr, Ba and transition IIB metals such as Zn, Cd were investigated as possiblen-type dopants into the Cu2O theoretically by using the first-principles calculations based on density functional theory. By systematical
【机 构】
:
Faculty of Materials Science & Engineering, Hubei University, Wuhan 430062, China; Faculty of Physic
【出 处】
:
武汉理工大学学报(材料科学版)(英文版)
论文部分内容阅读
Divalent IIA metals such as Be, Mg, Ca, Sr, Ba and transition IIB metals such as Zn, Cd were investigated as possiblen-type dopants into the Cu2O theoretically by using the first-principles calculations based on density functional theory. By systematical analyses of the lattice parameters, the bond length, the electronic structure, the local density of states and the defect formation energy for various doping systems, it is revealed that Ca, Sr, Ba and Be are more suited forn-type doping into Cu2O as shallow donors, compared to Mg which introduces a relatively deep donor level in Cu2O. Meanwhile, Zn and Cd can hardly be doped into Cu2O due to the positive formation energy of relevant defects.
其他文献
Low-cycle fatigue behavior of Ni-based superalloy GH586 with laser shock processing (LSP) was investigated. The residual stress of the specimens treated with LSP was assessed by X-ray diffraction method. The microstructure and fracture morphology were cha
Extensive researches have been carried out on the conventional sulfate attack, while it has been found that the thaumasite form of sulfate attack (TSA), sulfate attack at low temperature, has just been discovered and its mechanism is not well understood s
Single-component epoxy cement system is an interesting material used in construction engineering, and it is different from traditional two-component epoxy-cement system. We studied the interaction mechanism of single-component epoxy-cement system only in
Novel Bi2S3/BiOCl photocatalysts were successfully synthesized via a facile biomolecule-assisted solvothermal method and biomolecule L-cysteine was used as the sulfur source. The structures, morphology, and optical properties of the synthesized samples we