The electronic structure and optical properties of N-doped β-Ga2O3 and N-Zn co-doped β-Ga2O3 are investigated by the first-principles calculation. In the N-Zn co-doped β-Ga2O3 system, the lattice parameters of a, b...The electronic structure and optical properties of N-doped β-Ga2O3 and N-Zn co-doped β-Ga2O3 are investigated by the first-principles calculation. In the N-Zn co-doped β-Ga2O3 system, the lattice parameters of a, b, c, V decrease and the total energy Etot,l increases in comparison with N-doped β-Ga2O3. The calculated ionization energy of N-Zn co-doped β-Ga2O3 is smaller than that of N-doped β-Ga2O3. Two shallower acceptor impurity levels are introduced in N-Zn co-doped β-Ga2O3. Compared with N-doped β-Ga2O3, the major absorption peak is red-shifted and the impurity absorption edge is blue-shifted for N-Zn co-dopedβ-Ga2O3. The results show that the N-Zn co-doped β-Ga2O3 is found to be a better method to push p-type conductivity in β-Ga2O3.展开更多
基金supported by the National Natural Science Foundation of China (Grant No. 10974077)the Natural Science Foundation of Shandong Province,China (Grant No. 2009ZRB01702)the Project of Shandong Province Higher Educational Science and Technology Program (Grant No.J10LA08)
文摘The electronic structure and optical properties of N-doped β-Ga2O3 and N-Zn co-doped β-Ga2O3 are investigated by the first-principles calculation. In the N-Zn co-doped β-Ga2O3 system, the lattice parameters of a, b, c, V decrease and the total energy Etot,l increases in comparison with N-doped β-Ga2O3. The calculated ionization energy of N-Zn co-doped β-Ga2O3 is smaller than that of N-doped β-Ga2O3. Two shallower acceptor impurity levels are introduced in N-Zn co-doped β-Ga2O3. Compared with N-doped β-Ga2O3, the major absorption peak is red-shifted and the impurity absorption edge is blue-shifted for N-Zn co-dopedβ-Ga2O3. The results show that the N-Zn co-doped β-Ga2O3 is found to be a better method to push p-type conductivity in β-Ga2O3.
