JVASP-29935

Structure
Potential
Thermoelectric
See also

JARVIS-ID:JVASP-29935	Functional:optB88-vdW	Primitive cell	Primitive cell	Conventional cell	Conventional cell
Chemical formula:CdI2	Formation energy/atom (eV):-0.581	a 4.287 Å	α:90.0 °	a 4.287 Å	α:90.0 °
Space-group :P3m1, 156	Relaxed energy/atom (eV):0.5465	b 4.287 Å	β:90.0 °	b 4.287 Å	β:90.0 °
Calculation type:Bulk	SCF bandgap (eV):2.214	c 61.889 Å	γ:120.0 °	c 61.889 Å	γ:120.0 °
Crystal system:trigonal	Point group:3m	Density (gcm^-3):5.56	Volume (Å³):985.2	nAtoms_prim:27	nAtoms_conv:27

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Structural analysis [Reference]

The following shows the X-ray diffraction (XRD)[Source-code] pattern and the Radial distribution function (RDF) plots [Source-code]. XRD peaks should be comparable to experiments for bulk structures. Relative intensities may differ. For mono- and multi-layer structures , we take the z-dimension during DFT calculation for XRD calculations, which may differ from the experimental set-up.

Electrostatic potential [Reference]

The following plot shows the plane averaged electrostatic potential (ionic+Hartree) along x, y and z-directions. The red line shows the Fermi-energy while the green line shows the maximum value of the electrostatic potential. For slab structures (with vacuum along z-direction), the difference in these two values can be used to calculate work-function of the material.

Thermoelectric properties [Reference]

Thermoelectric properties are calculated using BoltzTrap code [Source-code]. Electron and hole mass tensors (useful for semiconductors and insulators mainly)are given at 300 K [Source-code]. Following plots show the Seebeck coefficient and ZT factor (eigenvalues of the tensor shown) at 300 K along three different crystallographic directions. Seebeck coefficient and ZT plots can be compared for three different temperatures available through the buttons given below. Generally very high Kpoints are needed for obtaining thermoelectric properties. We assume the Kpoints obtained from above convergence were sufficient [Source-code].

WARNING: Constant relaxation time approximation (10^-14 s) and only electronic contribution to thermal conductivity were utilized for calculating ZT.

Electron mass tensor (m_e unit)


0.5	-0.0	0.0
-0.0	0.5	0.0
0.0	0.0	93605.31

Hole mass tensor (m_e unit)

4.83	-0.0	-0.0
-0.0	4.83	-0.0
-0.0	-0.0	195107.81

n-& p-type Seebeck coeff. (µV/K), power-factor (µW/(mK²)), conductivity (1/(Ω*m)), zT (assuming lattice part of thermal conductivity as 1 W/(mK)) at 600K and 10²⁰ cm^-3 doping. For mono/multi-layer materials consider Seebeck-coeff only.)

Property	xx	yy	zz
n-Seebeck	-244.91	-244.91	-133.71
n-PowerFactor	0.0	3199.97	3199.97
n-Conductivity	0.1	53348.71	53348.78
n-ZT	0.0	1.19	1.19
p-Seebeck	378.8	432.7	432.7
p-PowerFactor	0.01	1224.2	1224.2
p-Conductivity	0.09	6538.43	6538.44
p-ZT	0.0	0.69	0.69

Structural analysis [Reference]

Electrostatic potential [Reference]

Thermoelectric properties [Reference]

Electron mass tensor (me unit)

Hole mass tensor (me unit)

n-& p-type Seebeck coeff. (µV/K), power-factor (µW/(mK2)), conductivity (1/(Ω*m)), zT (assuming lattice part of thermal conductivity as 1 W/(mK)) at 600K and 1020 cm-3 doping. For mono/multi-layer materials consider Seebeck-coeff only.)

See also

Electron mass tensor (m_e unit)

Hole mass tensor (m_e unit)

n-& p-type Seebeck coeff. (µV/K), power-factor (µW/(mK²)), conductivity (1/(Ω*m)), zT (assuming lattice part of thermal conductivity as 1 W/(mK)) at 600K and 10²⁰ cm^-3 doping. For mono/multi-layer materials consider Seebeck-coeff only.)