Direct calculations on the band offsets of large-lattice …
2021年11月1日 · Our study offers a more reliable and direct method for calculating band offsets of large-lattice-mismatched and heterovalent semiconductors, and could provide theoretical support for the design of the high-performance silicon-based light sources.
Direct calculations on the band offsets of large-lattice …
2021年11月1日 · In this paper, we present a modified, and reliable method for calculating the band offset of large lattice mismatch and heterovalent semiconductors, and simultaneously apply this to the calculations of band offsets of Si/III–V systems.
Chin. Phys. Lett. (2020) 37(9) 096802 - Directly Determining the ...
Using the obtained structure, we directly calculate the band offset between CdS and CdTe by aligning the core levels in the heterostructure with those in the bulks, using one-shot first-principles calculations. Our calculated band offset is 0.55\,eV, in comparison with 0.70\,eV, obtained using other indirect methods.
Directly Determining the Interface Structure and Band Offset of a …
2020年9月1日 · Using the obtained structure, we directly calculate the band offset between CdS and CdTe by aligning the core levels in the heterostructure with those in the bulks, using one-shot first-principles calculations. Our calculated band offset is 0.55 eV, in comparison with 0.70 eV, obtained using other indirect methods.
gap energies is in the conduction band offset, and 33% is in the valence band offset, giving a ratio 67:33. In this particular material system, both electrons and holes see higher energies in the
Predicting band offset of lattice matched ZnO and BeCdO heterojunction ...
2019年3月26日 · In this work, we carried out first-principles calculations within the CPA-MBJ approach to predict the band alignment of ZnO / Be 1 − x Cd x O (x = 0.56) heterojunction, where the Be 1 − x Cd x O alloy and ZnO have matched lattice constant.
In the absence of strain, i.e. for a lattice-matched interface, the band lineup problem simply consists of determining how the band structures of the two materials line up at the interface; the lineup then produces values for the valence-band discontinuity ~Ev, and the conduction-band discontinuity, ~Ec.
Heterojunction offsets — MacroDensity
For this demonstration we will choose a well-matched interface system: the interface between wurtzite structured ZnO and ZnS. In this case the lattice constants have been set to be those of ZnO. However, due to deformation potentials the value of the offset depends on the lattice parameter used.
Direct band gap-lattice constant diagram for III-V and II-VI compounds. The symbol gives the values of direct band gap and the lattice constant of the associated binary.
We found that the spin-orbit effect is of considerable importance for the bulk band gaps, but has little impact on the band offset of this particular system. Moreover, the electronic structure calculated along the 61.4 A ̊ transition region across the CdSe/CdTe interface shows a non-monotonic variation of the bandgap in the range 0.8-1.8 eV.