首页|Incorporation of Na into Ag2ZnSnSe4 from hybrid functional calculations

Incorporation of Na into Ag2ZnSnSe4 from hybrid functional calculations

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  • NSTL
  • Elsevier
In the present study, first-principles calculations are performed to study the structural, elastic, electronic, and optical properties of Ag2ZnSnSe4 (AZTSe) and Ag1.5Na0.5ZnSnSe4 (ANZTSe) for the first time. The dopant formation energy and phonon dispersion ensure the thermodynamic stability of ANZTSe. The tendency of phase separation still exists for ANZTSe. In addition, the mechanical stability of ANZTSe is confirmed. The electronic and optical properties of AZTSe and ANZTSe are analyzed by employing the hybrid functional PBE0. The results show that the substitution of Na for Ag results in the increasing band gap of AZTSe. ANZTSe is a direct bandgap compound with the value of 1.54 eV. It is found that AZTSe and ANZTSe have low carrier effective masses and show good mobility. The visible light absorption capacity of ANZTSe is slightly lower than that of AZTSe. In general, ANZTSe is the potential candidate for solar cells.

AZTSeNa dopingElectronic structureOptical propertiesTHIN-FILMSEFFICIENCY

Luo, Benlong、Sa, Rongjian、Liu, Diwen

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Pingxiang Univ

Minjiang Univ

2022

10.1016/j.physb.2022.414084

Physica

Physica

ISSN：0921-4526
年,卷(期)：2022.640
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