Adiabatic small polaron hopping in a-MoO3 induced by oxygen vacancies

IF 4.6 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Materials Science in Semiconductor Processing Pub Date : 2025-09-26 DOI:10.1016/j.mssp.2025.110073

B. Gianfelici , F. Paparoni , R. Gunnella , S.J. Rezvani , N. Pinto

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引用次数: 0

Abstract

Oxygen vacancy induced polaron formation in defective MoO

_{3 - x}

has been suggested theoretically to maintain its structural stability. Here, we show the formation of extremely localized small polarons related to the ionic intermixing due to the vacancy formation in amorphous MoO

_{3 - x}

. High concentration of the oxygen vacancies (

\sim

4%) results in two distinct adiabatic small polaronic hopping mechanisms in different temperature range. Activation energy values confirm the polaron hopping along distinct oxygen vacancy paths related to the vacancy formation energies. Highly localized small polarons, with radius smaller than the interatomic distances, are the result of a short-range order in the defective matrix of MoO

_{3}

. Polaronic conduction in this system can be tuned via the density of the oxygen vacancies, which leads to the enhanced charge stability that can be exploited in advanced electronic and optical devices.

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氧空位诱导的a-MoO3中绝热小极化子跳变

氧空位诱导极化子形成缺陷MoO3−x理论上已被提出，以保持其结构的稳定性。在这里，我们展示了由于无定形MoO3−x中空位的形成而导致的与离子混合有关的极化子的形成。高浓度的氧空位（~ 4%）在不同温度范围内产生两种不同的绝热小极化跳变机制。活化能值证实了极化子沿着与空位形成能相关的不同氧空位路径跳跃。高度局域化的小极化子，其半径小于原子间距离，是MoO3缺陷矩阵中短程有序的结果。该系统中的极化传导可以通过氧空位的密度来调节，从而提高电荷稳定性，可用于先进的电子和光学器件。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Materials Science in Semiconductor Processing 工程技术-材料科学：综合

CiteScore

8.00

自引率

4.90%

发文量

780

审稿时长

42 days

期刊介绍： Materials Science in Semiconductor Processing provides a unique forum for the discussion of novel processing, applications and theoretical studies of functional materials and devices for (opto)electronics, sensors, detectors, biotechnology and green energy. Each issue will aim to provide a snapshot of current insights, new achievements, breakthroughs and future trends in such diverse fields as microelectronics, energy conversion and storage, communications, biotechnology, (photo)catalysis, nano- and thin-film technology, hybrid and composite materials, chemical processing, vapor-phase deposition, device fabrication, and modelling, which are the backbone of advanced semiconductor processing and applications. Coverage will include: advanced lithography for submicron devices; etching and related topics; ion implantation; damage evolution and related issues; plasma and thermal CVD; rapid thermal processing; advanced metallization and interconnect schemes; thin dielectric layers, oxidation; sol-gel processing; chemical bath and (electro)chemical deposition; compound semiconductor processing; new non-oxide materials and their applications; (macro)molecular and hybrid materials; molecular dynamics, ab-initio methods, Monte Carlo, etc.; new materials and processes for discrete and integrated circuits; magnetic materials and spintronics; heterostructures and quantum devices; engineering of the electrical and optical properties of semiconductors; crystal growth mechanisms; reliability, defect density, intrinsic impurities and defects.