First principles calculations of the electronic structure and optical properties of (001), (011) and (111) Ga0.5Al0.5As surfaces
First principles calculations of the electronic structure and optical properties of (001), (011) and (111) Ga0.5Al0.5As surfaces
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DOI：
10.1016/j.mssp.2013.07.007
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发表时间：
2013-12
影响因子：
4.1
通讯作者：
Xiaohua Yu;Zhonghao Ge;Benkang Chang;Meishan Wang
中科院分区：
文献类型：
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作者：
Xiaohua Yu;Zhonghao Ge;Benkang Chang;Meishan Wang
采用基于密度泛函理论（DFT）的第一性原理平面波赝势方法，计算了Ga0.5Al0.5As（001），（011）和（111）表面的电子结构和光学性质.结果表明，（001）面得到了重构，（011）面没有重构，而是起皱，（111）面只是松弛。(111)是最稳定的表面。(001)表面具有最低的功函数。这些表面的吸收系数和反射率都小于体材料，透射率大于体材料，有利于入射光激发光电子。（001）面的吸收系数和反射率下降幅度最大。电子结构和光学性质的计算预测，（001）面应具有最强的光电发射。
Using the first-principles plane-wave pseudo-potential method based on density function theory (DFT), the electronic structure and optical properties of Ga0.5Al0.5As (001), (011) and (111) surfaces are calculated. Result shows that (001) surface is reconstructed, (011) surface is not reconstructed but wrinkled, (111) surface is only relaxed. (111) is the most stable surface. (001) surface owns the lowest work function. Absorption coefficient and reflectivity of these surfaces are smaller than bulk, the transmittance of the surfaces are larger than the bulk, which is helpful for the incident light to excite photoelectrons. The decrease of the absorption coefficient and reflectivity at (001) surface are the largest. Calculation of electronic structure and optical properties predict that the (001) surface should have the strongest photoemission.