Band gap tuning in GaN through equibiaxial in-plane strains
Band gap tuning in GaN through equibiaxial in-plane strains
复制标题
DOI：
10.1063/1.3431290
复制
发表时间：
2010-05
影响因子：
4
通讯作者：
Liang Dong;S. Yadav;R. Ramprasad;S. Alpay
中科院分区：
文献类型：
--
作者：
Liang Dong;S. Yadav;R. Ramprasad;S. Alpay
通过密度泛函理论研究了 (0001) 氮化镓 (GaN) 薄膜的结构转变和带隙能量 (ΔEg) 的相对变化作为等双轴面内应变的函数。对于相对较小的压缩失配 (−6%–0%)，带隙估计约为其无应变值，而对于较小的拉伸应变 (0%–6%)，带隙减小约 45%。此外，在大拉伸应变（>14.5%）下，我们的计算表明GaN可能经历从纤锌矿到类石墨半金属相的结构相变。
Structural transformations and the relative variation in the band gap energy (ΔEg) of (0001) gallium nitride (GaN) films as a function of equibiaxial in-plane strains are studied by density functional theory. For relatively small compressive misfits (−6%–0%), the band gap is estimated to be around its strain-free value, while for small tensile strains (0%–6%), it decreases by approximately 45%. In addition, at large tensile strains (>14.5%), our calculations indicate that GaN may undergo a structural phase transition from wurtzite to a graphitelike semimetallic phase.