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

doi:10.1038/s41598-020-73703-y

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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11 Citations (Scopus)

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Abstract

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 Sn_1−xPb_xO 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 language	English
Article number	16828
Pages (from-to)	16828
Number of pages	8
Journal	Scientific Reports
Volume	10
Issue number	1
DOIs	https://doi.org/10.1038/s41598-020-73703-y
Publication status	Published - 8 Oct 2020

Bibliographical note

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder.

Funder

Funding Information: The authors N.K., S.B., N.N.L. acknowledge support by the projects (1) “nanoporous GrAphene membrane made without TransfEr for gas Separation-GATES” (MIS 5041612), (2) “Advanced Materials and Devices” (MIS 5002409) and (3) “National Infrastructure in Nanotechnology, Advanced Materials and Micro-Nanoelectron-ics” (MIS 5002772), funded by the Operational Program “Competitiveness, Entrepreneurship and Innovation” (NSRF 2014-2020), co-financed by Greece and the European Union (European Regional Development Fund). S.B acknowledges support by the Hellenic Foundation for Research and Innovation (HFRI) under the HFRI PhD Fellowship grant (Fellowship Number: 1310). A.C. acknowledges support from European Union’s H2020 Programme under Grant Agreement no 824072-HARVESTORE.

Keywords

Electronic structure calculations
SnO / PbO
DFT
electronic properties

Access to Document

10.1038/s41598-020-73703-yLicence: CC BY

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Cite this

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abstract = "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.",

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