Hybrid density functional theory study of band gap tuning in AlN and GaN through equibiaxial strains

作者：Duan, Yifeng^*; Qin, Lixia; Shi, Liwei; Tang, Gang; Shi, Hongliang

来源：Applied Physics Letters, 2012, 100(2): 022104.

DOI：10.1063/1.3675864

Structural transformation and the variation in the band gap of (0001) AlN and GaN films as a function of equibiaxial in-plane strain are studied using the HSE06 range-separated hybrid functional. Although AlN and GaN under strain share the same structural transition from wurtzite to a graphitelike phase, their electronic properties are significantly different. Both wurtzite and graphitelike AlN under strain can display either direct or indirect band structures, whereas the band gap of wurtzite GaN is always direct and graphitelike GaN always indirect. Furthermore, it is more difficult for AlN than GaN to obtain the graphitelike semi-metallic phase. Our results for GaN support the conclusions obtained from standard density functional theory [Dong et al., Appl. Phys. Lett.

• 出版日期2012-1-9
• 单位中国矿业大学（北京）; 北京计算科学研究中心