Details

Autor(en) / Beteiligte

• Deng, Ruopeng
• Ozsdolay, B. D.
• Zheng, P. Y.
• Khare, S. V.
• Gall, D.

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.