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

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

  1. Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland
  • Corresponding author email: jflores.livas@gmail.com

DOI10.24435/materialscloud:2020.0009/v1 (version v1, submitted on 20 January 2020)

How to cite this entry

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), 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.

Materials Cloud sections using this data

No Explore or Discover sections associated with this archive entry.

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.

License

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

20 January 2020 [This version]