2022-Bipasha-Sn-Binaries

Generated and analyzed data repository for binary Sn chalcogenides analysis of intrinsic properties and dopability.

Files

defect_formation energies.csv

The file contains defect formation energies for

(i) SnS, SnSe in orthorhombic (Pnma) crystal structure, and SnTe in rock salt crystal structure computed using both DFT-PBE and DFT-HSE functionals.

(ii) SnTe in a hypothetical orthorhombic (Pnma) crystal structure computed using DFT-PBE.

Since the DFT-HSE functional was used for the dopability analysis, the energy corrections for charged defects were calculated for the DFT-HSE functional for the vacancies and antisite defects.

parameters_for_beta.csv

The file contains the input parameters, e.g., effective mass, band degeneracy, bulk modulus, thermal conductivity, etc., required for evaluating the TE quality factor, $\beta_{SE}$ and the calculated $\beta_{SE}$ for p-type and n-type Sn binaries.