应变对纤锌矿结构GaN电子结构及光学性质的影响

Effect of Strain on Electronic Structure and Optical Properties of Wurtzite GaN

  • 摘要: 使用第一性原理密度泛函理论(DFT)框架下的广义梯度近似(GGA+U)方法计算单轴应变对纤锌矿结构GaN的键长、差分电荷密度、电子结构以及光学性质的影响.结果表明:带隙随应变的增加而减小,压应变在(-1%~-3%)范围内变化时带隙变化不明显,压应变超过3%时带隙随应变的增大显著减小.光学性质研究表明,应变对介电函数虚部峰的位置和大小都产生影响,静态介电常数随应变的增大而增大;应变使GaN的吸收系数减小.

     

    Abstract: Effects of strain on electronic structure and optical properties of wurtzite GaN are studied by using generalized gradient approximation (GGA+U) under first-principles density functional theory (DFT). It shows that the bandgap decreases with increase of strain. The decrease of band gap is small as compressive strain is less than 3%. Strain has an effect on dielectric function imaginary part. With increase of strain, static dielectric constant increases and absorption coefficient decreases.

     

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