【摘要】 应用总能赝势方法和CASTEP程序对InxGa1-xN进行了模拟计算。利用第一原理密度泛函理论来探讨不含应力的闪锌矿化合物半导体InxGa1-xN在In的不同组分下的带隙值,并利用Veg- ard定理拟合出Bowing参数值为1．5728±0．14783 eV,认为其Bowing值应该在1．5 eV附近。可见InxGa1-xN材料有明显的Bowing现象,这一结果对于InxGa1-xN的异质外延有一定的理论指导作用。更多还原

【Abstract】 By analysis of basic principle on CASTEP software, adopting pseudopotential theory and CASTEP program, the computation of InxGa1-xN is simulated. Band-Gap value of semiconductor material InxGa1-xN without internal stress is explored. The Bowing parameter with differentⅢ-Ⅴrates obtains the value of 1. 572 8±0. 147 83 eV. The band structure of InxGa1-xN is described. The Bowing parameter is esstimated at 1. 5 eV on the basis of first principle. The conclusion is helpful to the heterogeneous epitaxy grown of InxGa1-xN.更多还原