The composition dependence of the natural band alignment at the Ga_xIn_1–xP/Al_yIn_1–yP alloy interface is investigated via hybrid functional based density functional theory. The direct–indirect crossover for the Ga_xIn_1–xP and Al_yIn_1–yP alloys is calculated to occur for x = 0.9 and y = 0.43. The calculated Ga_xIn_1–xP/Al_yIn_1–yP interface band alignment shows a crossover from type‐I to type‐II with increasing Ga content x. The valence band offset is essentially positive irrespective of the alloy compositions, and amounts up to 0.56 eV. The conduction band offset varies between −0.85 and 1.16 eV.

中文翻译：

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Ga x In1-x P / Al y In1-y P合金界面的能带对准（基于混合密度泛函理论计算）

通过基于混合泛函的密度泛函理论研究了Ga _x In _{1- x} P / Al _y In _{1- y} P合金界面处自然能带排列的成分依赖性。计算得出Ga _x In _{1- x} P和Al _y In _{1- y} P合金的直接-间接交叉发生在x  = 0.9和y  = 0.43的情况下。计算出的Ga _x In _{1- x} P / Al _y In _{1- y}P界面能带排列显示随着Ga含量x的增加，从I型转变为II型。价带偏移与合金组成无关，基本上为正，并且最高为0.56 eV。导带偏移在-0.85至1.16 eV之间变化。