Low-energy Ga2O3 polymorphs with low electron effective masses

被引：15

作者：

Fan, Qingyang ^{[1
,2
]}

Zhao, Ruida ^{[1
]}

Zhang, Wei ^{[3
]}

Song, Yanxing ^{[3
]}

Sun, Minglei ^{[4
]}

Schwingenschlogl, Udo ^{[4
]}

机构：

[1] Xian Univ Architecture & Technol, Coll Informat & Control Engn, Xian 710055, Peoples R China

[2] Shaanxi Key Lab Nano Mat & Technol, Xian 710055, Peoples R China

[3] Xidian Univ, Sch Microelect, Xian 710071, Peoples R China

[4] King Abdullah Univ Sci & Technol KAUST, Phys Sci & Engn Div, Appl Phys Program, Thuwal 239556900, Saudi Arabia

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2022年 / 24卷 / 11期

基金：

中国博士后科学基金; 中国国家自然科学基金;

关键词：

DOPED BETA-GA2O3; OPTICAL-PROPERTIES; MAGNETIC-INTERACTIONS; 1ST PRINCIPLES; 1ST-PRINCIPLES; CRYSTAL; EPSILON-GA2O3; TRANSPARENT;

D O I：

10.1039/d1cp05271c

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We predict three Ga2O3 polymorphs with P2(1)/c or Pnma symmetry. The formation energies of P2(1)/c Ga2O3, Pnma-I Ga2O3, and Pnma-II Ga2O3 are 57 meV per atom, 51 meV per atom, and 23 meV per atom higher than that of beta-Ga2O3, respectively. All the polymorphs are shown to be dynamically and mechanically stable. P2(1)/c Ga2O3 is a quasi-direct wide band gap semiconductor (3.83 eV), while Pnma-I Ga2O3 and Pnma-II Ga2O3 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.

引用

页码：7045 / 7049

页数：5

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