Rational design of high-conductivity α-Ag2S through first-principles guided dopant screening

IF 3.6 2区物理与天体物理 Q2 PHYSICS, APPLIED

Applied Physics Letters Pub Date : 2025-10-01 DOI:10.1063/5.0285517

Shuang Qiu, Ren Wang, Hanyang Ji, Shuhan Tang, Qi Jiang, Guiye Shan, Xiaojie Liu

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引用次数: 0

Abstract

Ductile α-Ag2S exhibits poor electrical conductivity owing to its low carrier concentration, which severely limits its large-scale application and development in electronic devices. Metal doping is an effective strategy for enhancing the conductivity of α-Ag2S. Here, 21 metal dopants were incorporated into the α-Ag2S lattice, and their structural stability and electronic conductivity were systematically investigated. Four key screening criteria—formation energy, lattice deformation, bandgap, and carrier concentration—were established to evaluate the dopant′s effects on the conductivity of α-Ag2S. Our findings reveal that Li (interstitial doping) and Mg (substitution doping) are the most promising dopants, significantly improving the conductivity of α-Ag2S due to their high stability, minimal lattice deformation, reduced bandgap, and substantial increase in carrier concentration (up to ∼1020 cm−3). The findings of this study provide critical insights into effective n-type doping strategies for α-Ag2S, facilitating its potential applications in electronic, thermoelectric, and optoelectronic devices.

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通过第一性原理指导掺杂剂筛选合理设计高导电性α-Ag2S

延展性α-Ag2S由于载流子浓度低，电导率差，严重限制了其在电子器件中的大规模应用和发展。金属掺杂是提高α-Ag2S电导率的有效策略。在α-Ag2S晶格中掺入了21种金属掺杂剂，系统地研究了它们的结构稳定性和电子导电性。建立了形成能、晶格变形、带隙和载流子浓度四个关键筛选标准来评价掺杂剂对α-Ag2S电导率的影响。我们的研究结果表明，Li（间隙掺杂）和Mg（取代掺杂）是最有前途的掺杂剂，由于它们的高稳定性、最小的晶格变形、减小的带隙和大幅增加的载流子浓度（高达1020 cm−3），显著提高了α-Ag2S的电导率。本研究结果为α-Ag2S有效的n型掺杂策略提供了重要见解，促进了α-Ag2S在电子、热电和光电子器件中的潜在应用。

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

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.