Fan Qingyang, Zhao Ruida, Zhang Wei, Song Yanxing, Sun Minglei, Schwingenschlögl Udo
College of Information and Control Engineering, Xi'an University of Architecture and Technology, Xi'an 710055, China.
Shaanxi Key Laboratory of Nano Materials and Technology, Xi'an, 710055, China.
Phys Chem Chem Phys. 2022 Mar 16;24(11):7045-7049. doi: 10.1039/d1cp05271c.
We predict three GaO polymorphs with 2/ or symmetry. The formation energies of 2/ GaO, -I GaO, and -II GaO are 57 meV per atom, 51 meV per atom, and 23 meV per atom higher than that of β-GaO, respectively. All the polymorphs are shown to be dynamically and mechanically stable. 2/ GaO is a quasi-direct wide band gap semiconductor (3.83 eV), while -I GaO and -II GaO are direct wide band gap semiconductors (3.60 eV and 3.70 eV, respectively). Simulated X-ray diffraction patterns are provided for experimental confirmation of the predicted structures. The polymorphs turn out to provide low electron effective masses, which is of great benefit to high-power electronic devices.
我们预测了三种具有2/或对称性的GaO多晶型物。2/ GaO、-I GaO和-II GaO的形成能分别比β-GaO的形成能高每原子57毫电子伏特、每原子51毫电子伏特和每原子23毫电子伏特。所有多晶型物均表现出动态和机械稳定性。2/ GaO是一种准直接宽带隙半导体（3.83电子伏特），而-I GaO和-II GaO是直接宽带隙半导体（分别为3.60电子伏特和3.70电子伏特）。提供了模拟的X射线衍射图，用于对预测结构进行实验验证。这些多晶型物具有低电子有效质量，这对高功率电子器件非常有利。
