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Class of tunable wide band gap semiconductors gamma-(GexSi1-x)(3)N-4

Boyko, TD; Bailey, E; Moewes, A; McMillan, PF; (2010) Class of tunable wide band gap semiconductors gamma-(GexSi1-x)(3)N-4. PHYS REV B , 81 (15) , Article 155207. 10.1103/PhysRevB.81.155207.

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Abstract

The solid solutions of gamma-Si3N4 and gamma-Ge3N4, gamma-(GexSi1-x)(3)N-4 with x=0.000, 0.178, 0.347, 0.524, 0.875, and 1.000, are studied. The band gap values of the solid solutions measured with soft x-ray spectroscopy have a range of 3.50-5.00 +/- 0.20 eV. The hardness values of these solid solutions estimated using an empirical relationship have a range of 22.2-36.0 GPa. We use the generalized gradient approximation of Perdew-Ernzerhof-Burke (GGA-PDE) within density functional theory and obtained a calculated band gap value range of 2.20-3.56 eV. The simulated N absorption and emission spectra agree very well with our measurements and the compositional trend among the calculated band gap values corresponds well with the measured values. The agreement between experimental and theoretical spectra indicates that Ge prefers the site with tetrahedral bonding symmetry. The band gap and hardness estimates have two approximately linear regimes, when 0 <= x <= 1/3 and 1/3 <= x <= 1. The band gap decreases as Ge replaces Si on octahedral sites and this suggests that the type of cation in the octahedral sites is mainly responsible for decreasing the band gap in these spinel nitrides. Our results indicate that solid solutions of gamma-(GexSi1-x)(3)N-4 provide a class of semiconductors with a tunable wide band gap suitable for UV laser or LED applications.

Type:Article
Title:Class of tunable wide band gap semiconductors gamma-(GexSi1-x)(3)N-4
DOI:10.1103/PhysRevB.81.155207
Keywords:X-RAY-DIFFRACTION, HIGH-PRESSURE, HIGH-TEMPERATURE, SILICON-NITRIDE, SPINEL-PHASE, LIGHT-SOURCE, AB-INITIO, BETA-SI3N4, BETA-GE3N4, REFINEMENT
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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