@article{TEXTUAL,
      recid = {14461},
      author = {Kangawa, Yoshihiro and Kusaba, Akira and Kawamura,  Takahiro and Kempisty, Pawel and Ishisone, Kana and Boero,  Mauro},
      title = {Influence of Intrinsic Point Defects Incorporated from  Growth Surface on Atomic Interdiffusion and Unintentional  Compositional Gradient in AlGaN/AlN Heterointerfaces},
      journal = {Crystal Growth & Design},
      address = {2025-01-24},
      number = {TEXTUAL},
      abstract = {We investigate theoretically the formation mechanisms of  the unintentional compositional gradient layer occurring at  AlGaN/AlN heterointerfaces during metal–organic chemical  vapor deposition (MOCVD). The study of heterointerface  morphology is crucial for developing AlGaN deep-ultraviolet  light-emitting laser diodes. After studying the stability  of the surface reconstructions with intrinsic point defects  in their subsurface layers using an ab initio-based  approach, we inspect the impact of defects on the atomic  interdiffusion at the heterointerfaces by Monte Carlo  simulation. The relationship between MOCVD conditions and  the type of dominant intrinsic point defects is clarified.  We find that (i) cation and anion vacancy complexes are  dominant in the subsurface layers above 1000 °C and (ii)  they accumulate near the AlGaN/AlN heterointerface during  growth, causing cation interdiffusion, i.e., the formation  of compositional gradient layers. Controlling the type of  intrinsic point defects incorporated during the surface  growth in MOCVD is a key factor in preserving atomically  flat heterointerfaces.},
      url = {http://knowledge.uchicago.edu/record/14461},
}