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STRUCTURAL INFORMATION

Lattice Parameters:

a =  11.55456 Å      α = 90°

b =  11.55456 Å      β = 90°

c =  11.49589 Å      γ = 90°

V = 1534.79 Å3

Space group: I4

Point group: 4

Crystal System : Tetragonal

Density: 5.42699 gm/cm3

Band Gap: 0.85

Current Density : 35.08 mA/cm2

Upper limit of energy conversion efficiency : 25.87%


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INCAR.TXT

OUTCAR.TXT

CZTSe-2x2x1.cif

EIGENVAL.TXT

KPOINTS.txt

ELECTRONIC STRUCTURE

CHEMICAL POTENTIAL

 2Δμcu+ΔμZn+ΔμSn+4ΔμSe < ΔHf (Cu2ZnSnSe4) = -4.5eV

ΔμCu+ΔμSe<ΔHf (CuSe)=-0.48 eV

 2ΔμCu+ΔμSe<ΔHf (Cu2 Se)=-0.81 eV

ΔμZn+ΔμSe<ΔHf (ZnSe)=-1.8 eV

ΔμSn+ΔμSe<ΔHf (SnSe)=-0.95 eV

ΔμSn+2ΔμSe<ΔHf (SnSe2 )=-1.28 eV

2ΔμCu+ΔμSn+3ΔμSe<ΔHf (Cu2 SnSe3 )=-2.56 eV

OPTICAL PROPERTIES

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