Energetics and electronic structure of stacking faults in AlN, GaN, and InN
Energetics and electronic structure of stacking faults in AlN, GaN, and InN
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DOI：
10.1103/physrevb.57.r15052
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发表时间：
1998-06-15
影响因子：
3.7
通讯作者：
Van de Walle, CG
中科院分区：
文献类型：
--
作者：
Stampfl, C;Van de Walle, CG
采用密度泛函赝势方法研究了纤锌矿AW、GaN和InN中的基面层错。的形成能遵循的趋势表现出的锌-尖晶石/纤锌矿的能量差异的散装材料，即，最低的能量为GaN和最高的AlN。I型堆垛层错具有最低的能量，其次是II型堆垛层错，最后是非本征堆垛层错。我们还研究了一种类型的内在堆垛层错，没有，据我们所知，以前讨论过，它的能量略低于II型故障。电子结构的研究表明，在带隙中没有局域态。然而，堆垛层错可以约束由纤锌矿主体包围的锌氧化物材料的量子阱状区域，从而在纤锌矿带隙下方产生发光线。
Basal-plane stacking faults in wurtzite AW, GaN, and InN are studied using density-functional-pseudopotential calculations. The formation energies follow the trend exhibited for the zinc-blende/wurtzite energy differences in the bulk materials, namely, lowest energy for GaN and highest for AIN. Type-I stacking faults have the lowest energy, followed by type-II stacking faults, and finally extrinsic stacking faults. We also examine a type of intrinsic stacking fault that has not, to the best of our knowledge, been previously discussed; its energy is slightly lower than the type-II faults. Investigations of the electronic structure reveal that there are no localized states in the band gap. However, stacking faults can bound a quantum-well-like region of zincblende material surrounded by the wurtzite host, giving rise to a luminescence line below the wurtzite band gap.