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Physical review. B, Condensed matter and materials physics, 2015-01, Vol.91 (4), Article 045104
2015
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Autor(en) / Beteiligte
Titel
Optical and transport measurement and first-principles determination of the ScN band gap
Ist Teil von
  • Physical review. B, Condensed matter and materials physics, 2015-01, Vol.91 (4), Article 045104
Erscheinungsjahr
2015
Quelle
American Physical Society [PROLA]
Beschreibungen/Notizen
  • The electronic structure of scandium nitride is determined by combining results from optical and electronic transport measurements with first-principles calculations. Hybrid functional Heyd-Scuseria-Ernzerhof (HSE06) calculations indicate a 0.92 eV indirect [Gamma] to X band gap and direct transition energies of 2.02 and 3.75 eV at X and [Gamma] points, respectively, while G sub(o) W sub(o) and GW sub(o) methods suggest 0.44-0.74 eV higher gap values. The direct optical gap increases linearly with N from 2.18 to 2.70 eV, due to a Burstein-Moss effect. This strong dependence on N is likely the cause for the large range (2.03-3.2 eV) of previously reported gap values. An overall comparison of experiment and simulation indicates (i) an overestimation of band gaps by GW methods, but (ii) excellent agreement with a deviation of less than or equal to 0.05 eV for the hybrid functional and (iii) a value for the fundamental indirect gap of ScN of 0.92 + or - 0.05 eV.
Sprache
Englisch
Identifikatoren
ISSN: 1098-0121
eISSN: 1550-235X
DOI: 10.1103/PhysRevB.91.045104
Titel-ID: cdi_proquest_miscellaneous_1700975523

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