不同In组分对InxGa1-xAs物理性质影响的研究

摘要

The lattice constant,atomic relaxation and partial density of state of InxGa1-xAs are calculated when composition x changes from 0 to 1.The results show that the changing regularity of lattice constant under in-creased indium composition matches with Vegard theorem.When the system has been relaxed,the decrease de-gree of Ga—As bond will be larger with increased indium composition,and the decrease degree of In—As bond will not be changed.In addition,the calculation also found that the decrease degree of In—As—In bond angle will be very weak when the indium composition is more than 0.625.The Ga—As—Ga and Ga—As—In bond an-gles will be larger in different degrees,and the variation of Ga—As—In bond angle is the most serious when in-dium component is 0.5.The calculation results of partial density of state of system indicate that the physical properties of GaAs materials are seriously affected by the doped indium.%对InxGa1-xAs 在x 从0~1变化时的晶格常数、原子弛豫情况、分波态密度进行计算,结果表明当 In组分增大时,晶格常数增大规律与Vegard定理吻合.体系弛豫后,Ga—As 键长变小程度会随 In 组分增多而变大,In—As键长变小程度基本不随In组分变化;In—As—In键角会变小,当In组分超过0.625时,其变小程度非常微弱;Ga—As—Ga键角和Ga—As—In键角有不同程度地变大,且 Ga—As—In 键角的变化幅度在 In 组分为0.5时最严重;体系分波态密度的计算结果表明,In掺杂会严重影响GaAs材料的物理性质.