Electronic properties of CaF2 bulk and interfaces
2022年6月2日 · The electronic band structures of ultra-wide gap CaF 2 are investigated with both the hybrid functional and the efficient generalized gradient approximation (GGA) + U scheme. The hybrid functional scheme is in excellent agreement with experiments, while introducing an on-site Coulomb interaction to F-2p orbitals also accurately reproduces the ...
Experimentally, the direct band gap for CaF 2 bulk is 12.1 eV [1] and the indirect band gap is estimated to be 11.8 eV [2]. It is well-known fact that DFT-LDA calculations underestimate the band gap by a factor of typically two. According to our calculations, the indirect band gap (X → Γ) using the LDA to
mp-10464: CaF2 (orthorhombic, Pnma, 62) - Materials Project
CaF2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ca–F bond distances ranging from 2.33–2.84 Å.
Electronic band structure of CaF 2 bulk calculated by
Experimentally, the direct band gap for CaF 2 bulk is 12.1 eV 5 and the indirect band gap is estimated to be 11.8 eV 5 .
Electronic properties of CaF 2 bulk and interfaces - ResearchGate
2022年6月7日 · The electronic band structures of ultra-wide gap CaF 2 are investigated with both the hybrid functional and the efficient generalized gradient approximation (GGA) + U scheme.
CaxSr1-xF2 的带隙工程及其作为具有可控光谱响应的无滤光真空紫 …
摘要 我们通过实验证明，可以通过调节 CaF2 和 SrF2 的组成比来设计氟化钙和氟化锶混合晶体（CaF2 – SrF2，CaxSr1-xF2）的带隙。 通过增加 CaF2 含量，带隙增加，吸收边缘发生蓝移。
Electronic properties of CaF2 bulk and interfaces
2022年6月7日 · The CaF2/Si insulating interfaces with a clear bandgap are built based on the electron counting rule. Our supercell calculations of the CaF2/Si interfaces show a type-II band alignment and the valence band offset follows a descending trend from (001) to …
Calculated electronic structure at the CaF2/Si(111) interface
1992年1月1日 · The experimental band gap of CaF2 is 12.1 eV. So, even if the band offset is as large as 8.5 eV, the empty band of the CaF2 layer does not appear under the Si conduction band. In the T4 model, alignment between the Si conduction band and the CaF-, empty band is unreasonable because of the LDA.
Layer-dependent band gaps and dielectric constants of ultrathin ...
2021年1月1日 · Through the calculations of electronic structure and dielectric response, the layer-dependent band gaps and dielectric constants of ultrathin CaF 2 are investigated, and the material can be designed by adjusting the layer thickness to fit practical applications.
Highly aqueous soluble CaF2:Ce/Tb nanocrystals: effect of surface ...
2016年10月17日 · In this paper, we described the synthesis and distinct surface modification on the morphological structure and optical (optical absorption, band gap energy, excitation, emission, decay time, etc.) properties of highly crystalline water-dispersible CaF …