Segregation-induced co-passivation effect of S and Cl on CdTe grain boundaries

IF 3.6 2区物理与天体物理 Q2 PHYSICS, APPLIED

Applied Physics Letters Pub Date : 2025-01-13 DOI:10.1063/5.0243435

Man Wang, Dan Wang, Haochen Liu, Sara Rahman, Honggang Ye, Jinying Yu, Yelong Wu

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Abstract

The efficiency of polycrystalline CdTe solar cells can be significantly enhanced through CdCl2 treatment. However, while this treatment promotes the diffusion of sulfur (S) into CdTe, the improvement cannot be solely attributed to chlorine (Cl); S may also play a crucial role. In this study, using first-principles calculations, we investigated the effects of S and Cl co-doping on the electronic properties of CdTe Σ3 (112) Te-core GBs. The Σ3 (112) Te-core GBs present challenges due to deep gap states caused by Te-Te and Cd-Cd wrong bonds. Notably, the segregation behavior of S dopants within the GBs suggests their potential to significantly influence the electronic properties. When co-doped with Cl, it is evident that S is more likely to occupy interstitial sites rather than substituting for Te atoms under Te-rich conditions. The co-passivation of S and Cl at the GBs can eliminate all gap states, thereby enhancing electrical performance. These findings provide insights into the synergistic effects of dopants on GBs and propose a promising strategy to improve the performance of CdTe solar cells through doping.

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S和Cl对碲化镉晶界的共钝化效应

CdCl2处理可显著提高多晶CdTe太阳能电池的效率。然而，虽然这种处理促进了硫(S)向CdTe的扩散，但这种改善不能完全归功于氯（Cl）；美国也可能起着至关重要的作用。在这项研究中，我们使用第一性原理计算，研究了S和Cl共掺杂对CdTe Σ3 (112) Te-core gb电子性质的影响。Σ3 (112) Te-core gb由于Te-Te和Cd-Cd错键引起的深间隙态而面临挑战。值得注意的是，S掺杂剂在GBs中的偏析行为表明它们有可能显著影响电子性质。当与Cl共掺杂时，在富Te条件下，S更有可能占据间隙位，而不是取代Te原子。S和Cl在GBs处的共钝化可以消除所有的间隙态，从而提高电学性能。这些发现提供了对掺杂剂对GBs的协同效应的见解，并提出了通过掺杂提高CdTe太阳能电池性能的有希望的策略。

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.