Electronic properties and stabilities of bulk and low-index surfaces of SnO in comparison with SnO2: A first-principles density functional approach with an empirical correction of van der Waals interactions

Duan, Yuhua

doi:10.1103/PhysRevB.77.045332

Electronic properties and stabilities of bulk and low-index surfaces of SnO in comparison with SnO₂: A first-principles density functional approach with an empirical correction of van der Waals interactions

Journal Article · Tue Jan 01 04:00:00 EST 2008 · Physical Review B: Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.77.045332· OSTI ID:924393

Duan, Yuhua

The electronic properties and stabilities of SnO and SnO₂ bulk materials and their low-index surfaces are investigated by density functional theory. An empirical method has been adopted in this study to account for the van der Waals interactions among the Sn-O layers in the bulk and low-index surfaces of SnO . Compared with SnO₂, the structural and electronic properties of SnO bulk and its low-index surfaces present some unique features due to the dual valency of Sn. In SnO , the s orbital of Sn has larger contributions than its p and d orbitals in the first valence band (VB) and the p orbital of Sn has a larger contribution than its s and d orbitals in its conduction band (CB). In SnO₂, the p and d orbitals of Sn play an important role to form the upper part of the VB and its s orbital dominates in forming the lower parts of the VB and the CB. In both oxides, the s orbital of O forms the second VB with lower energy and its p orbitals are involved in forming the first VB and the CB. The calculated bulk modulus and cohesive energy agree well with the experimental measurements. By constructing all possible symmetrical low-index surfaces of SnO and the (111) surface of SnO₂, our results reveal that the calculated surface energies of SnO stoichiometric surfaces are lower than that of the corresponding surfaces of SnO₂ due to different bonding between Sn and O in these two oxides. The calculated stabilities of the low-index stoichiometric surfaces of SnO are in the order (001)>(101)/(011)≥(010)/(100)>(110)>(111) while the order in the case of SnO₂ is (110)>(010)/(100)>(101)/(011)>(001)>(111). The calculated relationships between surface free energies [γ(p,T)] and oxygen chemical potentials [μO(p,T)] indicate that the nonstoichiometric O-terminated (110) and (111) surfaces of SnO could be more stable than their corresponding stoichiometric ones when the μO(p,T) reaches its higher O-rich bound, and one Sn-terminated nonstoichiometric (111) surface of SnO₂ could be more stable than its stoichiometric ones when the μO(p,T) falls into its lower O-poor region. During surface formation from the bulk , the stable surface usually has small atom displacements. For both SnO and SnO₂ the atoms on the (111) surface have larger relaxations than on their other low-index surfaces .

Research Organization:: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)

Sponsoring Organization:: USDOE - Office of Fossil Energy (FE)

OSTI ID:: 924393

Report Number(s):: DOE/NETL-IR-2008-084; Journal Serial ID: ISSN 1550-235x 1098-0121

Journal Information:: Physical Review B: Condensed Matter and Materials Physics, Journal Name: Physical Review B: Condensed Matter and Materials Physics Journal Issue: 4 Vol. 77

Publisher:: American Physical Society, College Park, MD

Country of Publication:: United States

Language:: English

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