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The primitive cell of the wurtzite structure was used to calculate the band structures and E g of ZnO and its alloys. To determine the band offset, supercell systems containing 8 unit cell of pure ZnO and 8 unit cell layers of ZnO alloy were used to calculate the potential profile along the heterojunction. The band gap values, as well as the energy position of the valence band maximum and conduction band minimum are read from the CPA band structure.


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  • Composition dependent band offsets of ZnO and its ternary alloys.
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The CPA band structure can intuitively trace the shape of the band structure with broadening due to impurity scattering, and provide more accurately and rich band information for the semiconductor and its alloys. The band offset values were calculated based on the electrostatistic potential profile of the heterojunction and the primitive cell, as more details in ref.

How to cite this article : Yin, H. Composition dependent band offsets of ZnO and its ternary alloys. Publisher's note: Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

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The authors declare no competing financial interests. Author Contributions Y. National Center for Biotechnology Information , U. Sci Rep. Published online Jan Author information Article notes Copyright and License information Disclaimer. Received Oct 6; Accepted Dec This work is licensed under a Creative Commons Attribution 4.

This article has been cited by other articles in PMC. Open in a separate window. Figure 1. Figure 2. Figure 3. Figure 4. Figure 5. Summary Using a state-of-the-art atomistic approach, we have calculated the band gap of wurtzite ZnO based group II-VI ternary alloys with Mg or Cd compositions, and the band offsets of ZnO and its ternary alloy heterojunctions.

Table 1 Positions of atomic spheres in the wurtzite structure. Additional Information How to cite this article : Yin, H. Acknowledgments Y. Footnotes The authors declare no competing financial interests. References Reynolds D.

Properties of Semiconductor Alloys | Wiley Online Books

Valence-band ordering in ZnO. B 60 , — Room-Temperature Ultraviolet Nanowire Nanolasers. Science , — Thin Solid Films , 48—62 Dominant ultraviolet light emissions in packed ZnO columnar homojunction diodes. Room-temperature ultraviolet laser emission from self-assembled ZnO microcrystallite thin films. Inhomogeneous Electron Gas.

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Self-interaction correction to density-functional approximations for many-electron systems. B 23 , — Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. B 46 , — Generalized Gradient Approximation Made Simple.


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Canonical description of electron states in random alloys. B 35 , — Electronic structure of III-V zinc-blende semiconductors from first principles. B 87 , Composition-dependent band gaps and indirect-direct band gap transitions of group-IV semiconductor alloys. Ab initio molecular dynamics for liquid metals.

B 47 , — Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. B 54 , — First-principles calculation of the electronic structure of the wurtzite semiconductors ZnO and ZnS. Native point defects in ZnO. B 76 , B 77 , Molecular beam epitaxial growth of wide bandgap ZnMgO alloy films on 1 1 1 -oriented Si substrate toward UV-detector applications.

Growth , — MRS Proceedings , 57—63 New Journal of Physics 13 , Matter 20 , Applied Surface Science , — Measurement of Zn 0. Applied Physics Letters 87 Nonequilibrium spin injection in monolayer black phosphorus. Exchange holes in inhomogeneous systems: A coordinate-space model. Thermal Properties. Elastic Properties. Lattice Dynamic Properties.

Collective Effects and Some Response Characteristics. Energy-band Structure: Energy-band Gaps. Energy-band Structure: Effective Masses. Deformation Potentials. Optical Properties.


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