Thermal conductivity and temperature-induced bandgap renormalization in crystalline and amorphous Ga2O3

IF 3.8 2区物理与天体物理 Q2 PHYSICS, APPLIED

Applied Physics Letters Pub Date : 2026-10-12 DOI:10.1063/5.0336982

Rustam Arabov,Jiaxuan Li,Xiaotong Chen,Nikita Rybin,Alexander Shapeev

{"title":"Thermal conductivity and temperature-induced bandgap renormalization in crystalline and amorphous Ga2O3","authors":"Rustam Arabov,Jiaxuan Li,Xiaotong Chen,Nikita Rybin,Alexander Shapeev","doi":"10.1063/5.0336982","DOIUrl":null,"url":null,"abstract":"The lattice thermal conductivity (LTC) and electron–phonon interactions in crystalline and amorphous gallium oxide are herein determined by coupling a machine-learned interatomic potential, namely the moment tensor potential model, to first-principles calculations. Crystalline β-Ga2O3 exhibits a substantial bandgap renormalization (BGR) of ∼0.45 eV at 700 K, with ∼0.2 eV caused by zero-point BGR. The computed temperature dependence of BGR induced by classical nuclear motion in β-Ga2O3 is stronger than that in amorphous Ga2O3, with the difference in BGR reaching ∼0.18 eV at 900 K. Thermal transport calculations reveal that the LTC of amorphous Ga2O3 remains near 0.9 W m−1 K−1 for temperatures between 300 and 700 K, which is approximately an order of magnitude lower than that of crystalline β-Ga2O3. Overall, the presented framework provides a computationally tractable and reliable route for predicting properties of semiconductors (both crystalline and amorphous) under operating conditions relevant to microelectronics and optoelectronics.","PeriodicalId":8094,"journal":{"name":"Applied Physics Letters","volume":"13 1","pages":""},"PeriodicalIF":3.8000,"publicationDate":"2026-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Applied Physics Letters","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1063/5.0336982","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, APPLIED","Score":null,"Total":0}

引用次数: 0

Abstract

The lattice thermal conductivity (LTC) and electron–phonon interactions in crystalline and amorphous gallium oxide are herein determined by coupling a machine-learned interatomic potential, namely the moment tensor potential model, to first-principles calculations. Crystalline β-Ga2O3 exhibits a substantial bandgap renormalization (BGR) of ∼0.45 eV at 700 K, with ∼0.2 eV caused by zero-point BGR. The computed temperature dependence of BGR induced by classical nuclear motion in β-Ga2O3 is stronger than that in amorphous Ga2O3, with the difference in BGR reaching ∼0.18 eV at 900 K. Thermal transport calculations reveal that the LTC of amorphous Ga2O3 remains near 0.9 W m−1 K−1 for temperatures between 300 and 700 K, which is approximately an order of magnitude lower than that of crystalline β-Ga2O3. Overall, the presented framework provides a computationally tractable and reliable route for predicting properties of semiconductors (both crystalline and amorphous) under operating conditions relevant to microelectronics and optoelectronics.

查看原文本刊更多论文

晶体和非晶Ga2O3的热导率和温度诱导的带隙重整化

晶体和非晶态氧化镓中的晶格热导率（LTC）和电子-声子相互作用通过将机器学习的原子间势（即矩张量势模型）与第一性原理计算相结合来确定。结晶β-Ga2O3在700 K时表现出0.45 eV的带隙重整化（BGR），其中0.2 eV是由零点BGR引起的。计算得到β-Ga2O3中经典核运动诱导的BGR的温度依赖性强于非晶Ga2O3，在900 K时BGR的差异达到了~ 0.18 eV。热输运计算表明，在300 ~ 700 K温度范围内，非晶Ga2O3的LTC保持在0.9 W m−1 K−1附近，比结晶β-Ga2O3的LTC低约一个数量级。总的来说，所提出的框架为预测半导体（晶体和非晶）在与微电子和光电子学相关的操作条件下的性能提供了一种计算上易于处理和可靠的途径。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Applied Physics Letters 物理-物理：应用

CiteScore

6.40

自引率

10.00%

发文量

1821

审稿时长

1.6 months

期刊介绍： Applied Physics Letters (APL) features concise, up-to-date reports on significant new findings in applied physics. Emphasizing rapid dissemination of key data and new physical insights, APL offers prompt publication of new experimental and theoretical papers reporting applications of physics phenomena to all branches of science, engineering, and modern technology. In addition to regular articles, the journal also publishes invited Fast Track, Perspectives, and in-depth Editorials which report on cutting-edge areas in applied physics. APL Perspectives are forward-looking invited letters which highlight recent developments or discoveries. Emphasis is placed on very recent developments, potentially disruptive technologies, open questions and possible solutions. They also include a mini-roadmap detailing where the community should direct efforts in order for the phenomena to be viable for application and the challenges associated with meeting that performance threshold. Perspectives are characterized by personal viewpoints and opinions of recognized experts in the field. Fast Track articles are invited original research articles that report results that are particularly novel and important or provide a significant advancement in an emerging field. Because of the urgency and scientific importance of the work, the peer review process is accelerated. If, during the review process, it becomes apparent that the paper does not meet the Fast Track criterion, it is returned to a normal track.