Atomic networks as highways for holes in oxygen-deficient amorphous oxides

Oxygen-deficient amorphous tellurium oxides ($a$-TeO$_x$) have recently challenged the intrinsic hole mobility limits of amorphous oxides, with thin-film transistors reaching mobilities up to 15 cm$^{2}$V$^{-1}$s$^{-1}$ upon Se doping. However, the atomistic origins of this behavior, and its seeming contradiction with established semiconductor physics, have remained unresolved. Here, we combine machine-learning-accelerated ab initio molecular dynamics with hybrid-functional defect calculations to establish a new microscopic picture. We show that substantial oxygen loss drives spontaneous segregation into interpenetrating $a$-Te and $a$-TeO$_2$ domains, rather than forming dispersed oxygen vacancies. The diffuse Te-$5p$ states from the $a$-Te network supply percolative pathways for holes, so mobility rises monotonically with oxygen deficiency, enabling mobilities that exceed current records. Doped Se incorporates into the $a$-Te domain, enhancing the connectivity of conductive pathways, thereby increasing hole mobility. Similar behavior in amorphous SeO$_x$ suggests domain percolation as a general route to high-mobility p-type transport in amorphous oxides.

Publication Details

Journal
ArXiv.org
Published
2025-10-01
Primary Topic
Bacterial Genetics and Biotechnology
Type
article
Field-Weighted Citation Impact
0.00

Funders

Controls
|||
ALL TIME
JAN
FEB
MAR
APR
MAY
JUN
JUL
AUG
SEP
OCT
article

Atomic networks as highways for holes in oxygen-deficient amorphous oxides

ArXiv.org
Bacterial Genetics and Biotechnology
article

Atomic networks as highways for holes in oxygen-deficient amorphous oxides

article en

Abstract

Oxygen-deficient amorphous tellurium oxides ($a$-TeO$_x$) have recently challenged the intrinsic hole mobility limits of amorphous oxides, with thin-film transistors reaching mobilities up to 15 cm$^{2}$V$^{-1}$s$^{-1}$ upon Se doping. However, the atomistic origins of this behavior, and its seeming contradiction with established semiconductor physics, have remained unresolved. Here, we combine machine-learning-accelerated ab initio molecular dynamics with hybrid-functional defect calculations to establish a new microscopic picture. We show that substantial oxygen loss drives spontaneous segregation into interpenetrating $a$-Te and $a$-TeO$_2$ domains, rather than forming dispersed oxygen vacancies. The diffuse Te-$5p$ states from the $a$-Te network supply percolative pathways for holes, so mobility rises monotonically with oxygen deficiency, enabling mobilities that exceed current records. Doped Se incorporates into the $a$-Te domain, enhancing the connectivity of conductive pathways, thereby increasing hole mobility. Similar behavior in amorphous SeO$_x$ suggests domain percolation as a general route to high-mobility p-type transport in amorphous oxides.

ArXiv.org
Japan Society for the Promotion of Science
Openalex Percentile: Top 36%
Bacterial Genetics and Biotechnology
AI Navigator

Ask Laika to Summarize, Analyze, and Connect papers live on the map.

Summarize Papers & Methodologies

Extract key findings, datasets, and comparative methods across publications.

Benchmark Rankings & Visual Analytics

Rank top research institutions, authors, funders, topics, and journals by Field-Weighted Citation Impact (FWCI) and paper volume with instant charts.

Connect Distant Disciplines

Bridge topological clusters on the map to find hidden collaborative intersections.

Atomic networks as highways for holes in oxygen-deficient amorphous oxides · ArXiv.org (2025) | TGRS Research Map | TGRS