A study on the Si1−xGex gradual buffer layer of III–V/Si multi-junction solar cells based on first-principles calculations

Literature Information

Publication Date 2023-12-07
DOI 10.1039/D3CP05309A
Impact Factor 3.676
Authors

Qian Wang, Yu Zhuang, Abuduwayiti Aierken, Qiaogang Song, Qin Zhang, Youbo Dou, Qiuli Zhang, Shuyi Zhang


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Abstract

III–V/Si multi-junction solar cells have been widely studied in recent years due to their excellent theoretical efficiency (∼42%). In order to solve the problem of lattice mismatch between Si and III–V compounds of III–V/Si solar cells, different hexagonal Si1−xGex buffer layer models on the surface of hexagonal diamond Si(001) were built, and the structural, electronic and optical properties of the proposed models were calculated based on first principles calculations. The results showed that all models of the designed buffer layer could effectively reduce the lattice mismatch, and the buffer layer hex-Si1−xGex (x = 0, 0.75, and 1) is the ideal model and has achieved the best lattice-matching improvement with high defect formation energy, as well as direct band gap properties and a larger light adsorption coefficient. These theoretical models, with their analyzed properties, could offer a promising pathway toward realizing high efficiency and low cost III–V/Si multi-junction solar cells.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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