materialscloud:2020.0009/v1

Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor

Migle Grauzinyte1, Daniele Tomerini1, Stefan Goedecker1, José A. Flores-Livas1*

1 Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland

* Corresponding authors emails: jflores.livas@gmail.com
DOI10.24435/materialscloud:2020.0009/v1 [version v1]

Publication date: Jan 20, 2020

How to cite this record

Migle Grauzinyte, Daniele Tomerini, Stefan Goedecker, José A. Flores-Livas, Divalent Path to Enhance p-Type Conductivity in a SnO Transparent Semiconductor, Materials Cloud Archive 2020.0009/v1 (2020), doi: 10.24435/materialscloud:2020.0009/v1.

Description

The role of the divalent nature of tin is explored in tin monoxide, revealing a novel path for enhancing p-type conductivity. The consequences of oxygen off-stoichiometry indicate that a defect complex formed by a tin vacancy (VSn) and an impurity interstitial (Di) leads to an increased number of free carriers as well as improved acceptor state stability when compared with the isolated VSn. In this study, we identify several elements that are able to stabilize such a defect complex configuration. The enhanced ionization of the resulting complex arises from the divalent nature of Sn, which allows Sn(II) and Sn(IV) oxidation states to form. Such a novel doping mechanism not only offers a path for creating a high-performance p-type transparent SnO, but reveals an as-of-yet unexplored route to improve conductivity in other compounds formed by multivalent elements, for example, Sn(II)-based thermoelectrics.

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Files

File name Size Description
MODEL.cif
MD5md5:bd7fbadb634d248bff63610bdace791c
16.0 KiB You will find the crystalline structure used for simulating the defect interaction between the tetrahedral site and the impurity. The structure (a supercell) was optimised at the hybrid level using PBE0.

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Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

Keywords

SNSF MARVEL/DD1 Impurities and defects Binding energy Group 17 compounds Oxygen Defects

Version history:

2020.0009/v1 (version v1) [This version] Jan 20, 2020 DOI10.24435/materialscloud:2020.0009/v1