Electronic structure and optical properties of Cu-doping and Zn vacancy impurities in ZnTe

Abstract

The geometric structures of perfect ZnTe, that with Zn vacancy (Zn0.875Te), and Cu-doped ZnTe (Zn0.875Cu0.125Te) were optimized using the pseudopotential plane wave (PP-PW) method based on the density functional theory (DFT) within generalized gradient approximation (GGA). The cohesive energy, band structure, density of states, and Mulliken populations were calculated and discussed in detail. On the other hand, an accurate calculation of linear optical functions (the dielectric function, refraction index, reflectivity, conductivity function, and energy-loss spectrum) was performed. The results demonstrated that compared to the perfect ZnTe, the lattice parameters of Zn0.875Te and Zn0.875Cu0.125Te were changed and the cell volumes decreased to some extent due to the vacancy and introduction of impurity. A vacancy acceptor level and an acceptor impurity level were produced in Zn0.875Te and Zn0.875Cu0.125Te, respectively. By comparison, Cu doping in the ZnTe system is relatively stable while the monovacancy system is not.

DFT and TB-mBJLDA studies of structural, electronic and optical properties of Hg1-xCdxTe and Hg1-xZnxTe

“…For each alloy and any energy less than the first peak energy, there is no loss of electron energy. For x = 0, 0.25, 0.5, 0.75, and 1.0, the energies associated with the Plasmon frequencies are found to be greater than those cited in the work of Gang Wang et al, [37] in the case of Hg 1−x Cd x Te, and in the work of Qing-Fang Li et al, [38] for the ZnTe material. It should be reminded that, in these studies, the computation of the dielectric func-tion was done for gap energies smaller than those used in our work.…”

Molecular Dynamics Study on the Interface Properties of the Ternary Boride Cladding Materials with Atomic Vacancy Defects

“…S. Chandra et al [3] studied the crack growth behavior in the aluminum with vacancies using molecular dynamics simulation method, the results showed that the stress concentration at the crack tip was changed because of the atomic vacancy defects, with the increase of atomic vacancy defects, the crack tip became blunt. Guo Lei et al [4] used first-principle method to study the stability of Zn Vacancy in ZnSe, the result showed that single Zn vacancy defect structure was not easy to form because it was unstable in ZnSe. Xu Zhongfei [5] studied the defect formation energy of double Al or double Cu vacancy defects in AlCu3 structure with first-principles method, the results showed that double Cu vacancy defect was easier to form than double Al vacancy defect.…”