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Presentation2 Lyh
Presentation2 Lyh
• Method
• Computational method
• DFT+D and SCAN review
• Result
• Result and summary
Contents
• Introduction
• Research motivation
• Fabrication method, characterization, and performance test
• Method
• Computational method
• DFT+D and SCAN background
• Result
• Result and summary
Research motivation
Albero et al,
Coordination Chemistry Review (2014) Samsung Display
• Method
• Computational method
• DFT+D and SCAN review
• Result
• Result and summary
Method
• Bulk • Monolayer
o PBE, PBE+D2, PBE+D3, PBEsol, PBEsol+D3, o PBE, PBE+D2, PBE+D3, PBEsol, PBEsol+D3,
SCAN+rVV10 exchange correlation functional SCAN+rVV10 exchange correlation functional
o PAW ionic core potential o PAW ionic core potential
o Plane wave energy cutoff = 550 eV o Plane wave energy cutoff = 550 eV
o 6 x 6 x 6 k-point set o 6 x 6 x 1 k-point set
o SCF energy criterion < 10-6 eV o SCF energy criterion < 10-6 eV
o Force relaxation < 10-3 eV/Å o Force relaxation < 10-3 eV/Å
A
H
L Γ
M K
Atomic structure of bulk (left) and monolayer (right) C 3N4 and special k-path in BZ (middle).
Method
• Phonon calculation
o PBE-based finite differences method
o PAW ionic core potential
o Plane wave energy cutoff = 800 eV
o 3 x 3 x 1 k-point set
o SCF energy criterion < 10-8 eV
o Force relaxation < 10-3 eV/Å
Theoretical Background
• DFT+D correction
• SCAN+rVV10
o Non-empirical semi-local functional
o Satisfy all known possible exact constraints
o Appropriately normed on systems for which semi-local functionals can be extremely accurate; i.e. rare gas and non-bonded interactions
Result
• Introduction
• Research motivation
• Fabrication method, characterization, and performance test
• Method
• Computational method
• DFT+D and SCAN review
• Result
• Result and summary
Bulk C3N4 c-value
• PBE and PBEsol functional both show
small curvature suggesting weak
interlayer interaction.
• The experimental value is 6.42 Å
• SCAN, PBE+D2, and PBEsol+D3 give a
reasonable result.
• Indirect (Γ-K) band gap with Egap = 0.7 eV for PBE+D2 and Egap = 2.05 eV for HSE.
• The VBM is mostly composed of N’s 2px orbital.
• C’s 2pz and N’s 2pz mix to make up the CBM.
Monolayer vs Bulk C3N4 (HSE)
Eplanar
Ebulk
Ecorrugated
• Direct band gap at Γ for corrugated structure. Corrugated Egap = 2.30 eV < planar Egap = 2.40 eV.
• Corrugation out-of-plane protrusion Mixing of N’s 2px and N’s 2pz at VBM.
Mixing of C’s 2pz and C’s 2px at CBM.
Summary
• Experimentally, C3N4 is shown to be a good candidate for green LED.
• Our theoretical study shows the experimental c-parameter (6.42 Å) can be reproduced within a
reasonable error by using DFT+D correction or SCAN+rVV10.
• Bulk planar monolayer
o DOS : No dramatic difference in VBM and CBM profile
o Band: Both structure have indirect (Γ-K) band gap but Egap increases from 2.05 to 2.4 eV.