April 22 - 26, 2024
Seattle, Washington
May 7 - 9, 2024 (Virtual)

Event Supporters

2024 MRS Spring Meeting
EL04.08.01

Band Gap Behavior and Order/Disorder in Sn1-xGexO2 Alloys for Deep UV Transparent Conducting Oxides

When and Where

Apr 24, 2024
5:00pm - 7:00pm
Flex Hall C, Level 2, Summit

Presenter(s)

Co-Author(s)

Sabrine Hachmioune1,2,Alexander Squires3,Michael Sullivan2,David Scanlon3

UCL1,Agency for Science, Technology and Research2,University of Birmingham3

Abstract

Sabrine Hachmioune1,2,Alexander Squires3,Michael Sullivan2,David Scanlon3

UCL1,Agency for Science, Technology and Research2,University of Birmingham3
Transparent conducting oxides (TCOs) with deep ultraviolet (DUV) transparency have a wide range of applications, including optoelectronics, sensors, and optical coatings. However, achieving high optical transmittance in the DUV range (&lt; 300 nm) remains challenging due to the empirical trade-off in conductivity with increasing band gap, and conventional TCOs having optical band gaps too small for DUV transparency. To address this, recent studies have shown that the addition of germanium (Ge) to rutile-SnO<sub>2</sub> can increase the band gap from 3.79 eV to 4.09 eV (at x = 0.7), making it a promising candidate for DUV-TCO applications.<sup>1</sup><br/><br/>In this work, we employ a comprehensive modelling approach combining hybrid-Density Functional Theory (DFT) calculations, Cluster Expansion and Monte Carlo simulations to investigate the band gap behaviour of Sn<sub>1-x</sub> Ge<sub>x</sub>O<sub>2</sub> alloys (0 ≥ x ≥ 1). Our methodology allows us to determine the ground state atomic structure and calculate the band structure for each composition. Additionally, we analyse the extent and impact of cation disorder in the alloyed systems.<br/><br/>Understanding the order/disorder behaviour in these alloyed systems is crucial as it directly influences the band gaps, electronic properties, and optical characteristics of the material. Furthermore, we explore the effect of dopants on disorder, building upon previous research that suggests the incorporation of Ta<sup>5+</sup> impurities can enhance conductivity.<sup>1</sup><br/><br/>By elucidating the order/disorder relationships, their impact on the properties of Sn<sub>1-x</sub> Ge<sub>x</sub>O<sub>2</sub> alloys and the interaction of bulk disorder with impurity doping, this study provides valuable insights for the design and optimization of DUV-TCO materials.<br/><br/>1 Y. Nagashima, M. Fukumoto, M. Tsuchii, Y. Sugisawa, D. Sekiba, T. Hasegawa and Y. Hirose, <i>Chem. Mater.</i>, 2022, <b>34</b>, 10842–10848.

Keywords

alloy

Symposium Organizers

Hideki Hirayama, RIKEN
Robert Kaplar, Sandia National Laboratories
Sriram Krishnamoorthy, University of California, Santa Barbara
Matteo Meneghini, University of Padova

Symposium Support

Silver
Taiyo Nippon Sanso

Session Chairs

Robert Kaplar
Sriram Krishnamoorthy

In this Session