CAJ | 학술논문

基于第一性原理方法系统研究了化学有序结构AlxGa1-xN合金的结构特征和电子性质.结果表明:随着组分x的增大,化学有序结构AlxGa1-xN合金的晶格常数逐渐减小,而结构稳定性变强.计算的电子结构揭示:化学有序结构AlxGa1-xN合金是直接带隙半导体,其带隙随着x的增大而变宽.化学有序化对带隙变化的影响可能源于量子阱的局域化,且化学有序结构AlxGa1-xN的化学键是包含明显离子特性的共价键.
기우제일성원리방법계통연구료화학유서결구AlxGa1-xN합금적결구특정화전자성질.결과표명:수착조분x적증대,화학유서결구AlxGa1-xN합금적정격상수축점감소,이결구은정성변강.계산적전자결구게시:화학유서결구AlxGa1-xN합금시직접대극반도체,기대극수착x적증대이변관.화학유서화대대극변화적영향가능원우양자정적국역화,차화학유서결구AlxGa1-xN적화학건시포함명현리자특성적공개건.
First-principles calculations have been carried out to study the chemically ordered Alx Ga1 -xN (0 ＜x ＜ 1 ) alloys.The results showed that with the increase of x ( 0 ＜ x ＜ 1 ),the lattice parameter of chemically ordered AlxGa1-xN alloys was decreased,and the stability was enhanced from energetic point of view.The calculated electronic structure demonstrated that the chemically ordered AlxGa1 -xN (0 ＜x ＜ 1 ) alloys were still direct-gap semiconductors,and the band-gap of chemically ordered AlxGa1-xN alloys were increased with increasing x (0 ＜x＜ 1 ).The effects of ordering on band gap may be due to localization of quantum-well-like states,and the bond of chemically ordered AlxGa1 -xN alloys is covalent bond with strong ionic characteristics.