Polar properties of a hexagonally bonded GaN sheet under biaxial compression
Polar properties of a hexagonally bonded GaN sheet under biaxial compression
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DOI：
10.7567/apex.9.095201
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发表时间：
2016-08
影响因子：
2.3
通讯作者：
Yanlin Gao;Tomoe Yayama;S. Okada
中科院分区：
文献类型：
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作者：
Yanlin Gao;Tomoe Yayama;S. Okada
用密度泛函理论研究了具有蜂窝结构的GaN薄膜的几何结构和电子结构。在平衡晶格常数3.2？的条件下，薄膜保持了平面构象，并且具有半导体电子结构，间接带隙为2.28 eV。双轴压缩应变导致结构屈曲，导致极化垂直于原子层。垂直于该层的外电场也会引起结构屈曲，其高度与电场强度成正比。通过在Ga和N原子上附加H原子，可以调节弯曲GaN薄片的极性。
Using the density functional theory, we study the geometric and electronic structures of a GaN sheet possessing a honeycomb network. The sheet preserves the planar conformation under an equilibrium lattice constant of 3.2 Å, and has a semiconducting electronic structure with an indirect band gap of 2.28 eV. The biaxial compressive strain causes structural buckling, leading to polarization normal to the atomic layer. An external electric field normal to the layer also induces structural buckling with a height proportional to the field strength. The polarity of the buckled GaN sheet is tunable by attaching H atoms on Ga and N atoms.