Zn4Sb3 compound are proved to have better thermoelectric efficiency compared with the conventional compounds. In this work, the electronic structure of undoped and doped Zn4Sb3 were calculated. The results show the trend of thermal conductivity in doped Zn4Sb3 structure and it is compared with the experimental work. The chosen GGA and ultrasoft pseudopotential give an explanation for this physical phenomenon in detail and the PDOS explains the impurity states created by dopants. Considering the interstitial amorphous Zn atoms, the relationship between electronic structure and crystal of β-Zn4Sb3 is still puzzling. The effect of dopants in the compound is also ambiguous. First-principles calculations help provide a deeper understanding of density of state and the physics-governing electronic transport and they are thus a powerful tool in the field of thermoelectricity. In this present work, Vienna Ab-initio Simulation Package (i.e. VASP) was implemented to compute the electronic density of state of Zn4Sb3 semiconductor material so as to it helps us provide a deeper understanding of the physics-governing thermoelectronic transport. The electron-ion interaction and exchange correlation term were determined by PAW PBE functional type pseudopotential using Vanderbilt ultra-soft method provided by Vienna Ab initio Simulation Package . The convergence can be achieved by 4 x 4 x 4 mesh for k-point sampling and 20.0 Ry for energy cutoff of plane wave expansion. Final forces on atoms were relaxed to be less than 0.003 Ry/a.u. Supercell is made by 39 zinc atoms and 30 antimony atoms. All structures of Zn4Sb3 doped with metal dopants were optimized using BFGS quasi Newton algorithm. Brillouin zone integration was carried out by Gaussian smearing methods.

Theoretical and experimental investigation of Zn4Sb3 doped with metal elements

253rd National Meeting (2017)

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