摘要
采用密度泛函理论框架下的第一性原理平面波赝势方法,计算单轴应变下闪锌矿氮化铟的电子结构及光学性质.结果表明:施加应变会使带隙变窄.对于拉应变,随着应变增大带隙减小程度增大;对于压应变,随应变增大带隙减小程度减弱;且拉、压应变对带隙调控都是线性的.在能量区间4 eV^12 eV范围内施加应变时,氮化铟的吸收光谱发生红移,随拉应变程度增加,吸收光谱的红移进一步加大;随压应变增加,吸收光谱红移减弱;在该范围内,氮化铟的折射率、反射率随拉应变的增大而增加,随压应变增加减小;施加拉应变时能量损失函数峰值增大,施加压应变后能量损失函数峰值减小.通过施加单轴应变能有效调节氮化铟材料的电结构及光学性质.
Effect of uniaxial strain on electronic structure and optical properties of zinc-blende structure of InN was investigated using first-principles based on density functional theory.It shows that both tensile and compressive strains make band gap of indium nitride decrease linearly.With increase of tensile strain,decrease amount of band gap increases;But with increase of compressive strain,decrease amount of band gap decreases.Between 4 eV and 12 eV,both tensile and compressive strains make absorption spectra of indium nitride red-shift.With increase of tensile strain,decrease amount of absorption spectra increases.But with increase of compressive strain,decrease amount of absorption spectra decreases.In same range of energy,refractive index and reflectivity of indium nitride increase with increase of tensile strain.But refractive index and reflectivity decrease with increase of compressive strain.As tensile strain is applied,peak value of energy loss increases.As compressive strain is applied,peak value of energy loss decreases.Electrical structure and optical properties of indium nitride can be controlled effectively by uniaxial strain.
出处
《计算物理》
CSCD
北大核心
2017年第6期722-730,共9页
Chinese Journal of Computational Physics
基金
国家自然科学基金项目(11272142
51261017
11562016和61366008)
内蒙古工业大学校重点项目(ZD201220)资助
关键词
氮化铟
应变
电结构
光学性质
InN
strain
electronic structure
optical properties
