Zhang Chuanyu, Li Zhibing, Wang Weiliang
State Key Laboratory of Optoelectronic Materials and Technologies, Guangdong Province Key Laboratory of Display Material and Technology, School of Physics, Sun Yat-sen University, Guangzhou 510275, China.
Materials (Basel). 2021 Sep 8;14(18):5161. doi: 10.3390/ma14185161.
As a promising third-generation semiconductor, β-Ga2O3 is facing bottleneck for its p-type doping. We investigated the electronic structures and the stability of various Cu doped structures of β-Ga2O3. We found that Cu atoms substituting Ga atoms result in -type conductivity. We derived the temperature and absolute oxygen partial pressure dependent formation energies of various doped structures based on first principles calculation with dipole correction. Then, the critical thermodynamic condition for forming the abovementioned substitutional structure was obtained.
作为一种很有前景的第三代半导体，β-氧化镓在p型掺杂方面面临瓶颈。我们研究了β-氧化镓各种铜掺杂结构的电子结构和稳定性。我们发现铜原子取代镓原子会导致n型导电性。基于偶极校正的第一性原理计算，我们推导了各种掺杂结构的与温度和绝对氧分压相关的形成能。然后，得到了形成上述替代结构的临界热力学条件。
