论文标题
$β$ -GA $ _2 $ o $ $ _3 $和al $ _2 $ o $ $ _3 $之间的界面偏移
Band offsets at the interfaces between $β$-Ga$_2$O$_3$ and Al$_2$O$_3$
论文作者
论文摘要
通过混合功能计算，研究了（-201）$β$ -GA $ _2 $ o $ $ _3 $的（-201）$β$ -GA $ _2 $ o $ $ _3 $的接口和化学键的化学键。对于氧化铝，我们考虑了四个代表性阶段，即$α$，$κ$，$θ$和$γ$ -AL $ _2 $ o $ $ _3 $。我们为满足电子计数规则的接口生成逼真的平板模型。 o原子桥$β$ -GA $ _2 $ o $ _3 $和al $ _2 $ o $ $ _3 $平板，所有悬挂债券都饱和。通过应用需要单独的批量计算和接口计算的对齐方案获得频段偏移。计算出的频段偏移对于基于$β$ -GA $ _2 $ o $ _3 $ _3 $ _3 $ _3 $ _2 $ _2 $ o $ _3 $ heterojunctions的设备设计很有用，尤其是$β$ -GA $ -GA $ _2 $ _3 $ _3 $ _3 $ METAIKOXIDE-OXOXIDE-METAR-OXOXIDEN-AMICICONDUCTOR FIEMENT效应效应晶体管。
The band offsets and the chemical bonding at the interfaces between (-201) $β$-Ga$_2$O$_3$ and Al$_2$O$_3$ polymorphs are studied through hybrid functional calculations. For alumina, we consider four representative phases, i.e., $α$, $κ$, $θ$ and $γ$-Al$_2$O$_3$. We generate realistic slab models for the interfaces which satisfy electron counting rules. The O atoms bridge the $β$-Ga$_2$O$_3$ and Al$_2$O$_3$ slabs and all the dangling bonds are saturated. The band offsets are obtained by applying an alignment scheme which requires separate bulk and interface calculations. The calculated band offsets are useful for the design of devices based on the $β$-Ga$_2$O$_3$/Al$_2$O$_3$heterojunctions, particularly $β$-Ga$_2$O$_3$ metal-oxide semiconductor field effect transistors.
