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Article Dans Une Revue Surface and Interface Analysis Année : 2023

Structural, electronic, and thermoelectric properties of hydroxyl groups adsorption on SnO 2 (110) surface: A first‐principles study

N. Bouchelarem
F. Bouamra
M. Derbal
  • Fonction : Auteur

Résumé

Structural, electronic, and thermoelectric properties of bridging OH b and terminal OH t groups adsorbed on stoichiometric SnO 2 (110) surfaces have been investigated using density functional theory and semiclassical Boltzmann transport theory with effective core pseudopotential implemented in CRYSTAL17 program. Our results indicate that H and OH yield significant structural relaxation around the adsorption sites O 2c and Sn 5c . The results have shown that the absolute value of adsorption energy increases with decreasing the coverage from 1 to 1/4 monolayer. Mulliken charge analysis, band structures, and density of states were calculated and discussed. We found that H and OH adsorption increases the band gap energy from 2.81 eV for clean surfaces to 3.04, 2.95, and 2.89 eV with, respectively, 1, 1/2 and 1/4 monolayer surface coverages. Thermoelectric properties revealed that the presence of hydroxyl groups on the SnO 2 (110) surfaces may enhance the Seebeck coefficient, electrical conductivity, and electronic thermal conductivity.
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Dates et versions

hal-04326906 , version 1 (06-12-2023)

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Citer

N. Bouchelarem, F. Bouamra, M. Derbal, Michel Rérat. Structural, electronic, and thermoelectric properties of hydroxyl groups adsorption on SnO 2 (110) surface: A first‐principles study. Surface and Interface Analysis, 2023, 55 (12), pp.925-934. ⟨10.1002/sia.7261⟩. ⟨hal-04326906⟩
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