Visible-light absorption and large band-gap bowing of GaN1−xSbxfrom first principles
| العنوان: | Visible-light absorption and large band-gap bowing of GaN1−xSbxfrom first principles |
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| المؤلفون: | Mahendra K. Sunkara, Sergey Lisenkov, Madhu Menon, Ernst Richter, R. Michael Sheetz, Chandrashekhar Pendyala, Antonis N. Andriotis |
| المصدر: | Physical Review B. 84 |
| بيانات النشر: | American Physical Society (APS), 2011. |
| سنة النشر: | 2011 |
| مصطلحات موضوعية: | Materials science, Condensed matter physics, Bowing, Impurity, Band gap, Visible light irradiation, Water splitting, Density functional theory, Local-density approximation, Condensed Matter Physics, Electronic, Optical and Magnetic Materials, Visible spectrum |
| الوصف: | Applicability of the Ga(Sb${}_{x}$)N${}_{1\ensuremath{-}x}$ alloys for practical realization of photoelectrochemical water splitting is investigated using first-principles density functional theory incorporating the local density approximation and generalized gradient approximation plus the Hubbard U parameter formalism. Our calculations reveal that a relatively small concentration of Sb impurities is sufficient to achieve a significant narrowing of the band gap, enabling absorption of visible light. Theoretical results predict that Ga(Sb${}_{x}$)N${}_{1\ensuremath{-}x}$ alloys with 2-eV band gaps straddle the potential window at moderate to low pH values, thus indicating that dilute Ga(Sb${}_{x}$)N${}_{1\ensuremath{-}x}$ alloys could be potential candidates for splitting water under visible light irradiation. |
| تدمد: | 1550-235X 1098-0121 |
| DOI: | 10.1103/physrevb.84.075304 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::7c64d424931689e97a6d95e4091dae0e https://doi.org/10.1103/physrevb.84.075304 |
| Rights: | OPEN |
| رقم الانضمام: | edsair.doi...........7c64d424931689e97a6d95e4091dae0e |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 1550235X 10980121 |
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| DOI: | 10.1103/physrevb.84.075304 |