First-principles calculations of band-gap properties of zinc-blende B x Ga 1-x N and B x Ga 1-x N y As 1-y alloys

Autor:	Qi Wang, Yingce Yan, Xin Guo, Xiaomin Ren, Kun-He Lv, Yongqing Huang
Rok vydání:	2011
Předmět:	Materials science Bowing Band gap Alloy chemistry.chemical_element Gallium nitride Zinc engineering.material Nitrogen chemistry.chemical_compound Crystallography chemistry Lattice (order) engineering Boron
Zdroj:	SPIE Proceedings.
ISSN:	0277-786X
DOI:	10.1117/12.921316
Popis:	We present first-principles calculations of the band-gap properties of the zinc-blende BN, GaN and B x Ga 1-x N alloys. By 16-atom supercells to model a random alloy, the direct band-gap (Γ 15v -Γ 1c ) bowing of 5.0 eV is obtained for B x Ga 1-x N alloys in the range of 0~37.5%, and the bowing parameter increases by 0.043eV/%B with boron (B) composition increasing. In addition, our calculated results show that 0.8eV (1550nm) direct transition band-gap energy of B x Ga 1-x N y As 1-y lattice matches to Si can be theoretically obtained while boron (B) composition is 4% and nitrogen (N) composition is 16%.
Databáze:	OpenAIRE
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