Self-passivation rule and structure of CdTe Σ3 (112) grain boundaries
| العنوان: | Self-passivation rule and structure of CdTe Σ3 (112) grain boundaries |
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| المؤلفون: | Xingao Gong, Hongjun Xiang, Yue-Yu Zhang, Chengyan Liu, Shiyou Chen, Yusheng Hou |
| المصدر: | Physical Review B. 93 |
| بيانات النشر: | American Physical Society (APS), 2016. |
| سنة النشر: | 2016 |
| مصطلحات موضوعية: | Materials science, Condensed matter physics, Passivation, business.industry, Band gap, Structure (category theory), Nanotechnology, 02 engineering and technology, 021001 nanoscience & nanotechnology, 01 natural sciences, Cadmium telluride photovoltaics, Characterization (materials science), Semiconductor, 0103 physical sciences, Grain boundary, Crystallite, 010306 general physics, 0210 nano-technology, business |
| الوصف: | The theoretical study of grain boundaries (GBs) in polycrystalline semiconductors is currently stalemated by their complicated nature, which is difficult to extract from any direct experimental characterization. Usually, coincidence-site-lattice models are constructed simply by aligning two symmetric planes ignoring various possible reconstructions. Here, we propose a general self-passivation rule to determine the low-energy GB reconstruction and find new configurations for the CdTe \ensuremath{\Sigma}3 (112) GBs. First-principles calculations show that it has lower formation energies than the prototype GBs adopted widely in previous studies. Surprisingly, the reconstructed GBs show self-passivated electronic properties without deep-level states in the band gap. Based on the reconstructed configurations, we revisited the influence of $\mathrm{CdC}{\mathrm{l}}_{2}$ post-treatment on the CdTe GBs and found that the addition of both Cd and Cl atoms in the GB improves the photovoltaic properties by promoting self-passivation and inducing $n$-type levels, respectively. The present study provides a new route for further studies of GBs in covalent polycrystalline semiconductors and highlights that previous studies on the GBs of multinary semiconductors, which are based on the unreconstructed prototype GB models, should be revisited. |
| تدمد: | 2469-9969 2469-9950 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_________::03d597b95744df9663ad861f647b3860Test https://doi.org/10.1103/physrevb.93.205426Test |
| حقوق: | OPEN |
| رقم الانضمام: | edsair.doi...........03d597b95744df9663ad861f647b3860 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 24699969 24699950 |
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