Electronic properties of the Sn1−xPbxO alloy and band alignment of the SnO/PbO system: a DFT study

Nikolaos Kelaidis, Sofia Bousiadi, Matthew Zervos, Alexander Chroneos, Nektarios Lathiotakis

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Tin monoxide (SnO) has attracted attention due to its p-type character and capability of ambipolar conductivity when properly doped, properties that are beneficial for the realization of complementary oxide thin film transistors technology, transparent flexible circuits and optoelectronic applications in general. However, its small fundamental band gap (0.7 eV) limits its applications as a solar energy material, therefore tuning its electronic properties is necessary for optimal performance. In this work, we use density functional theory (DFT) calculations to examine the electronic properties of the Sn1−xPbxO ternary oxide system. Alloying with Pb by element substitution increases the band gap of SnO without inducing defect states in the band gap retaining the anti-bonding character of the valence band maximum which is beneficial for p-type conductivity. We also examine the properties of the SnO/PbO heterojunction system in terms of band alignment and the effect of the most common intrinsic defects. A broken gap band alignment for the SnO/PbO heterojunction is calculated, which can be attractive for energy conversion in solar cells, photocatalysis and hydrogen generation.
Original languageEnglish
Article number16828
Number of pages8
JournalScientific Reports
Issue number1
Publication statusPublished - 8 Oct 2020

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  • Electronic structure calculations
  • SnO / PbO
  • DFT
  • electronic properties

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