The band structures of BSb and BxGa1-xSb alloys are studied using first-principles calculations in the generalized gradient approximation.By SQS-8 supercells to model a random alloy,the direct transition energy-gap(Γ...The band structures of BSb and BxGa1-xSb alloys are studied using first-principles calculations in the generalized gradient approximation.By SQS-8 supercells to model a random alloy,the direct transition energy-gap(Γ15v-Γ1c)bowing of 3.0 eV is obtained for BxGa1-xSb alloys in x=0-50%,in x=0-11%the energy-gap is the band-gap and increases by 7 meV/%B with boron composition increasing;by SQS-16 supercells the bowing parameter is about 1.9 eV in x=0-12.5%.The formation enthalpies of mixing,ΔH,are calculated for BxGa1-xAs and BxGa1-xSb alloys.A comparison of enthalpies indicates that BxGa1-xSb films with boron composition of 7%may be possible.展开更多
基金Supported by the National Natural Science Foundation of China(Grant No.10774031)the Guangdong Provincial Natural Science Foundation(Grant No.07001790)
文摘The band structures of BSb and BxGa1-xSb alloys are studied using first-principles calculations in the generalized gradient approximation.By SQS-8 supercells to model a random alloy,the direct transition energy-gap(Γ15v-Γ1c)bowing of 3.0 eV is obtained for BxGa1-xSb alloys in x=0-50%,in x=0-11%the energy-gap is the band-gap and increases by 7 meV/%B with boron composition increasing;by SQS-16 supercells the bowing parameter is about 1.9 eV in x=0-12.5%.The formation enthalpies of mixing,ΔH,are calculated for BxGa1-xAs and BxGa1-xSb alloys.A comparison of enthalpies indicates that BxGa1-xSb films with boron composition of 7%may be possible.
