The electronic structure of GaAs/Al xGa 1-x As superlattices has been investigated by an ab initio calculation method—the conjugate gradient (CG) approach.In order to determine that,a conventional CG scheme is m...The electronic structure of GaAs/Al xGa 1-x As superlattices has been investigated by an ab initio calculation method—the conjugate gradient (CG) approach.In order to determine that,a conventional CG scheme is modified for our superlattices:First,apart from the former scheme,for the fixed electron density n(z),the eigenvalues and eigenfunctions are calculated,and then by using those,reconstruct the new n(z).Also,for every k z,we apply the CG schemes independently.The calculated energy difference between two minibands,and Fermi energy are in good agreement with the experimental data.展开更多
The electronic structure of GaAs/Al xGa 1-x As superlattices has been investigated by an ab initio calculation method—the conjugate gradient (CG) approach.In order to determine that,a conventional CG scheme is m...The electronic structure of GaAs/Al xGa 1-x As superlattices has been investigated by an ab initio calculation method—the conjugate gradient (CG) approach.In order to determine that,a conventional CG scheme is modified for our superlattices:First,apart from the former scheme,for the fixed electron density n(z),the eigenvalues and eigenfunctions are calculated,and then by using those,reconstruct the new n(z).Also,for every k z,we apply the CG schemes independently.The calculated energy difference between two minibands,and Fermi energy are in good agreement with the experimental data.展开更多
Lateral two-dimensional(2D) heterostructures have opened up unprecedented opportunities in modern electronic device and material science. In this work, electronic properties of size-dependent MoTe2/WTe2 lateral hetero...Lateral two-dimensional(2D) heterostructures have opened up unprecedented opportunities in modern electronic device and material science. In this work, electronic properties of size-dependent MoTe2/WTe2 lateral heterostructures(LHSs)are investigated through the first-principles density functional calculations. The constructed periodic multi-interfaces patterns can also be defined as superlattice structures. Consequently, the direct band gap character remains in all considered LHSs without any external modulation, while the gap size changes within little difference range with the building blocks increasing due to the perfect lattice matching. The location of the conduction band minimum(CBM) and the valence band maximum(VBM) will change from P-point to Γ-point when m plus n is a multiple of 3 for A-mn LHSs as a result of Brillouin zone folding. The bandgap located at high symmetry Γ-point is favourable to electron transition, which might be useful to optoelectronic device and could be achieved by band engineering. Type-II band alignment occurs in the MoTe2/WTe2 LHSs, for electrons and holes are separated on the opposite domains, which would reduce the recombination rate of the charge carriers and facilitate the quantum efficiency. Moreover, external biaxial strain leads to efficient bandgap engineering. MoTe2/WTe2 LHSs could serve as potential candidate materials for next-generation electronic devices.展开更多
The electronic structures and optical properties of B3 ZnO series of Zn4X4-yMy（X ：O, S, Se or Te; M = N, Sb, C1 or I; y = 0 or 1） are studied by first-principles calculations using a pseudopotential plane-wave meth...The electronic structures and optical properties of B3 ZnO series of Zn4X4-yMy（X ：O, S, Se or Te; M = N, Sb, C1 or I; y = 0 or 1） are studied by first-principles calculations using a pseudopotential plane-wave method. The results show that Zn d-X p orbital interactions play an important role in the p-type doping tendency in zinc-based Ⅱ-Ⅵ semiconductors. In ZnX, with increasing atomic number of X, Zn d-X p orbital interactions decrease and Zn s-X p orbital interactions increase. Additionally, substituting group-V elements for X will reduce the Zn d-X p orbital interactions while substituting group-VII elements for X will increase the Zn d-X p orbital interactions. The results also show that group-V-doped ZnX and group-Ⅷ-doped ZnX exhibit different optical behaviours due to their different orbital interaction effects.展开更多
基金Supported by National Natural Science Foundation of China(No.50 0 72 0 1 5 and No.5980 1 0 0 6) and Tianjin Youth Foundation o
文摘The electronic structure of GaAs/Al xGa 1-x As superlattices has been investigated by an ab initio calculation method—the conjugate gradient (CG) approach.In order to determine that,a conventional CG scheme is modified for our superlattices:First,apart from the former scheme,for the fixed electron density n(z),the eigenvalues and eigenfunctions are calculated,and then by using those,reconstruct the new n(z).Also,for every k z,we apply the CG schemes independently.The calculated energy difference between two minibands,and Fermi energy are in good agreement with the experimental data.
基金Supported by National Natural Science Foundation of China(No.50 0 72 0 1 5 and No.5980 1 0 0 6) and Tianjin Youth Foundation o
文摘The electronic structure of GaAs/Al xGa 1-x As superlattices has been investigated by an ab initio calculation method—the conjugate gradient (CG) approach.In order to determine that,a conventional CG scheme is modified for our superlattices:First,apart from the former scheme,for the fixed electron density n(z),the eigenvalues and eigenfunctions are calculated,and then by using those,reconstruct the new n(z).Also,for every k z,we apply the CG schemes independently.The calculated energy difference between two minibands,and Fermi energy are in good agreement with the experimental data.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.61674053 and 11881240254)the Natural Science Foundation of Henan Province,China(Grant No.162300410325)+1 种基金the Key Young Teachers of Henan Province,China(Grant No.2017GGJS179)the Program for Science&Technology Innovation Talents in Universities of Henan Province,China(Grant No.18HASTIT030)
文摘Lateral two-dimensional(2D) heterostructures have opened up unprecedented opportunities in modern electronic device and material science. In this work, electronic properties of size-dependent MoTe2/WTe2 lateral heterostructures(LHSs)are investigated through the first-principles density functional calculations. The constructed periodic multi-interfaces patterns can also be defined as superlattice structures. Consequently, the direct band gap character remains in all considered LHSs without any external modulation, while the gap size changes within little difference range with the building blocks increasing due to the perfect lattice matching. The location of the conduction band minimum(CBM) and the valence band maximum(VBM) will change from P-point to Γ-point when m plus n is a multiple of 3 for A-mn LHSs as a result of Brillouin zone folding. The bandgap located at high symmetry Γ-point is favourable to electron transition, which might be useful to optoelectronic device and could be achieved by band engineering. Type-II band alignment occurs in the MoTe2/WTe2 LHSs, for electrons and holes are separated on the opposite domains, which would reduce the recombination rate of the charge carriers and facilitate the quantum efficiency. Moreover, external biaxial strain leads to efficient bandgap engineering. MoTe2/WTe2 LHSs could serve as potential candidate materials for next-generation electronic devices.
基金Project supported by the National Natural Science Foundation of China （Grant No 10625416）.
文摘The electronic structures and optical properties of B3 ZnO series of Zn4X4-yMy（X ：O, S, Se or Te; M = N, Sb, C1 or I; y = 0 or 1） are studied by first-principles calculations using a pseudopotential plane-wave method. The results show that Zn d-X p orbital interactions play an important role in the p-type doping tendency in zinc-based Ⅱ-Ⅵ semiconductors. In ZnX, with increasing atomic number of X, Zn d-X p orbital interactions decrease and Zn s-X p orbital interactions increase. Additionally, substituting group-V elements for X will reduce the Zn d-X p orbital interactions while substituting group-VII elements for X will increase the Zn d-X p orbital interactions. The results also show that group-V-doped ZnX and group-Ⅷ-doped ZnX exhibit different optical behaviours due to their different orbital interaction effects.
