Composition-dependent band gaps and indirect–direct band gap transitions of group-IV semiconductor alloys
Literature Information
Publication Date
2015-07-15
DOI
10.1039/C5CP02558C
Impact Factor
3.676
Authors
Zhen Zhu, Jiamin Xiao, Haibin Sun, Yue Hu, Ronggen Cao, Yin Wang, Li Zhao, Jun Zhuang
View Original
Abstract
We used the coherent potential approximation to investigate the band structures of group-IV semiconductor alloys, including SixGe1−x, Ge1−ySny and SixGe1−x−ySny. The calculations for SixGe1−x prove the reliability and accuracy of the method we used. For Ge1−ySny, the direct band gap optical bowing parameter we obtained is 2.37 eV and the indirect–direct band gap transition point is at y = 0.067, both consistent with the existing experimental data. For SixGe1−x−ySny, with the increase of the Si concentration, the compositional dependency of the band gap becomes complex. An indirect–direct band gap transition is found in SixGe1−x−ySny in the range of 0 < x ≤ 0.20, and the indirect–direct crossover line in the compositional space has the quadratic form of y = 3.4x2 + 1.11x + 0.07, not the linear form as suggested before. Furthermore, for the Ge lattice-matched alloy Ge1−x(Si0.79Sn0.21)X, our results show that those with 0.18 < X < 0.253 have band gaps larger than 0.8 eV at room temperature.
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Source Journal
Physical Chemistry Chemical Physics
CiteScore:
5.5
Self-citation Rate:
10.3%
Articles per Year:
3036
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.
Recommended Compounds
4,4,5,5-Tetramethyl-2-(1-propyn-1-YL)-1,3,2-dioxaborolane
CAS Number:
347389-75-7
Molecular Formula:
C9H15BO2
![1H-Imidazo[4,5-c]pyridine-7-carboxylic acid structure](https://static.chemtradehub.com/structs/123/1234616-39-7-1344.webp "1H-Imidazo[4,5-c]pyridine-7-carboxylic acid structure")
![1-Benzyl-1,7-diazaspiro[4.4]nonane dihydrochloride structure](https://static.chemtradehub.com/structs/115/1159822-71-5-0320.webp "1-Benzyl-1,7-diazaspiro[4.4]nonane dihydrochloride structure")
1-Benzyl-1,7-diazaspiro[4.4]nonane dihydrochloride
CAS Number:
1159822-71-5
Molecular Formula:
C14H22Cl2N2
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