CAJ | 학술논문

利用基于密度泛函理论的第一性原理方法,研究了CuAlO_2晶体电子结构以及替位Mg杂质的特性. 结果表明,Mg替代Al原子时形成受主杂质能级,而替代Cu原子时形成施主杂质能级;同时也计算了它们的形成能,发现前者是吸热反应,而后者是放热反应. 另外,比较Mg替代Al与Mg替代Cu掺杂前后计算结果,发现前者费米能级变化不是很明显;而后者掺杂后费米能级明显向导带底移动. 研究表明掺杂可改变CuAlO_2的导电类型和电导强弱,此结果对实验具有很好的参考价值.
이용기우밀도범함이론적제일성원리방법,연구료CuAlO_2정체전자결구이급체위Mg잡질적특성. 결과표명,Mg체대Al원자시형성수주잡질능급,이체대Cu원자시형성시주잡질능급;동시야계산료타문적형성능,발현전자시흡열반응,이후자시방열반응. 령외,비교Mg체대Al여Mg체대Cu참잡전후계산결과,발현전자비미능급변화불시흔명현;이후자참잡후비미능급명현향도대저이동. 연구표명참잡가개변CuAlO_2적도전류형화전도강약,차결과대실험구유흔호적삼고개치.
The electronic structures of pure and Mg-doped CuAlO_2 were studied by first-principles method based on the density functional theory. The calculations show that donor energy level are formed when substitute Mg for Cu while acceptor energy level are formed when Al is replaced by Mg. The formation energy of Mg-doped CuAlO_2 was also calculated. The results show that substitution of Al for Mg in CuAlO_2 is endothermic reaction while replacing Cu with Mg is exothermic reaction. In addition, by comparing the results of pure and doping CuAlO_2, it is found that the change of Fermi energy is not great for replacing Al with Mg. However, the Fermi energy move upward obviously after Mg replacing Cu. Calculation shows that the conductive type and strength in CuAlO_2 can be changed through doping. These results are very meaningful for experiment.