First-principles calculations of band-gap properties of zinc-blende BxGa1-xN and BxGa1-xNyAs1-y alloys

Kun-He Lv; Qi Wang; Ying-Ce Yan; Xin Guo; Yong-Qing Huang; Xiao-Min Ren

doi:10.1117/12.921316

1 December 2011 First-principles calculations of band-gap properties of zinc-blende B_xGa_1-xN and B_xGa_1-xN_yAs_1-y alloys

Kun-He Lv, Qi Wang, Ying-Ce Yan, Xin Guo, Yong-Qing Huang, Xiao-Min Ren

Author Affiliations +

Proceedings Volume 8198, 2011 International Conference on Optical Instruments and Technology: Optoelectronic Devices and Integration; 819807 (2011) https://doi.org/10.1117/12.921316
Event: International Conference on Optical Instruments and Technology (OIT2011), 2011, Beijing, Beijing, China

Abstract

We present first-principles calculations of the band-gap properties of the zinc-blende BN, GaN and B_xGa_1-xN 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_xGa_1-xN 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_xGa_1-xN_yAs_1-y lattice matches to Si can be theoretically obtained while boron (B) composition is 4% and nitrogen (N) composition is 16%.

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Kun-He Lv, Qi Wang, Ying-Ce Yan, Xin Guo, Yong-Qing Huang, and Xiao-Min Ren "First-principles calculations of band-gap properties of zinc-blende B_xGa_1-xN and B_xGa_1-xN_yAs_1-y alloys", Proc. SPIE 8198, 2011 International Conference on Optical Instruments and Technology: Optoelectronic Devices and Integration, 819807 (1 December 2011); https://doi.org/10.1117/12.921316

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