Ab Initio Comparative Study of Zincblende and Wurtzite ZnO
Ab Initio Comparative Study of Zincblende and Wurtzite ZnO
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DOI：
10.1088/0256-307x/24/4/051
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发表时间：
2007-04
影响因子：
3.5
通讯作者：
Xin-yu Zhang;Zhou-Wen Chen;Yan-Peng Qi;Feng Yan;Zhaopeng Liang;Qi Li;Ming-zhen Ma;Ri-Ping Liu;Wen-Kui Wang
中科院分区：
文献类型：
--
作者：
Xin-yu Zhang;Zhou-Wen Chen;Yan-Peng Qi;Feng Yan;Zhaopeng Liang;Qi Li;Ming-zhen Ma;Ri-Ping Liu;Wen-Kui Wang
用第一性原理赝势平面波方法研究了闪锌矿结构的氧化锌的物理性质，并与普通纤锌矿结构的物理性质进行了比较。闪锌矿氧化锌是一种直接带隙半导体。与纤锌矿结构相比，闪锌矿结构的氧化锌具有更小的带隙和压力系数、更大的电子有效质量、更大的静态介电常数和更多的共价键。此外，还获得了闪锌矿氧化锌的介电函数和能量损失函数等光学性质，并对其进行了分析。这些方面揭示了闪锌矿氧化锌在光电子器件中的应用前景。
By employing the first-principles pseudopotential plane-wave method, the physical properties of zincblende ZnO are investigated in comparison with those of the common wurtzite structure. Zincblende ZnO is predicted to be a direct gap semiconductor. Compared to the wurtzite structure, the zincblende ZnO is characterized by smaller bandgap and pressure coefficient, larger electron effective mass, increasing static dielectric constants and more covalent bonding. Furthermore, the optical properties including dielectric function and energy loss function of zincblende ZnO were obtained and analysed with some features. These aspects reveal promising applications of zincblende ZnO in optoelectronic devices.