AUTHOR=Hu Yaoqiao , Cho Kyeongjae 

TITLE=Electron conduction mechanism in indium oxide and its implications for amorphous transport

JOURNAL=Frontiers in Materials

VOLUME=11

YEAR=2024

URL=https://www.frontiersin.org/journals/materials/articles/10.3389/fmats.2024.1380180

DOI=10.3389/fmats.2024.1380180

ISSN=2296-8016

ABSTRACT=<p>The electron conduction mechanism in indium oxide (In<sub>2</sub>O<sub>3</sub>) and its implications for amorphous transport have been investigated from an orbital overlap perspective. Combined density functional theory and empirical tight binding modeling reveal that the electron transport is facilitated by the neighboring metal atomic <italic>s</italic> orbital overlap “without” oxygen’s <italic>p</italic>-orbital involvement. In other words, the electron transport pathway in oxides is only due to the metal-metal medium range connection. This electron conduction mechanism is extended to amorphous In<sub>2</sub>O<sub>3</sub> which unveils that the amorphous disorder influences the electron transport through impacting the metal-metal medium range order including metal-metal coordination number and metal-metal separation. Our results provide an insight into the current theoretical understanding of electron transport in amorphous oxide semiconductors.</p>