Migle Grauzinyte¹, Daniele Tomerini¹, Stefan Goedecker¹, José A. Flores-Livas^1*

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.

Materials Cloud sections using this data

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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External references

Keywords

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