论文标题
$β$ -GA $ _2 $ o $ $ _3 $的结构，电子，弹性，电源和运输属性
Structural, electronic, elastic, power and transport properties of $β$-Ga$_2$O$_3$ from first-principles
论文作者
论文摘要
我们研究了第一原则的$β$同素异形的$β$同素异形物的结构，电子，振动，功率和运输特性。我们发现与实验一致的声子频率和弹性常数可重现正确的带排序。我们使用Boltzmann传输方程来计算固有的电子和孔漂移活动能力，并获得258 cm $^2 $/vs和1.2 cm $ $^2 $/vs的室温值，以及6300 cm $^2 $/vs和13 cm $ $^2 $^2 $/vs vs vs vs spectional defforment nigress nigress nigression nistrys nistrys nistrys nistrys nistrys nistrys nistrys nistrys nistrys nistrys nistrys nistrys， b $ _u $对称的模式负责$β$ -GA $ _2 $ o $ $ _3 $的电子移动性，但是许多声学模式也有贡献，这对于在计算中包括所有散射过程至关重要。使用von Hippel低能标准，我们计算出室温下的分解场为5.8 mv/cm，相对于硅的Baliga的功绩为1250，非常适合高功率电子设备。这项工作提出了一个通用框架，可预测地研究新型的高功率电子材料。
We investigate the structural, electronic, vibrational, power and transport properties of the $β$ allotrope of Ga$_2$O$_3$ from first-principles. We find phonon frequencies and elastic constants that reproduce the correct band ordering, in agreement with experiment. We use the Boltzmann transport equation to compute the intrinsic electron and hole drift mobility and obtain a room temperature values of 258 cm$^2$/Vs and 1.2 cm$^2$/Vs, respectively as well as 6300 cm$^2$/Vs and 13 cm$^2$/Vs at 100 K. Through a spectral decomposition of the scattering contribution to the inverse mobility, we find that multiple longitudinal optical modes of B$_u$ symmetry are responsible for the electron mobility of $β$- Ga$_2$O$_3$ but that many acoustic modes also contributes, making it essential to include all scattering processes in the calculations. Using the von Hippel low energy criterion we computed the breakdown field to be 5.8 MV/cm at room temperature yielding a Baliga's figure of merit of 1250 with respect to silicon, ideal for high-power electronics. This work presents a general framework to predictively investigate novel high-power electronic materials.
