Structural, electronic, and thermoelectric properties of hydroxyl groups adsorption on SnO2 (110) surface: A first‐principles study

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.