npsm 새물리 New Physics : Sae Mulli

pISSN 0374-4914 eISSN 2289-0041


Research Paper

New Phys.: Sae Mulli 2020; 70: 630-636

Published online August 31, 2020

Copyright © New Physics: Sae Mulli.

Calculation of the Stacking Fault Energy by Using the Anisotropic Next-Nearest Neighbor Ising Model

Byeong-Hyeon JEONG, Ji-Sang PARK*

Department of Physics, Kyungpook National University, Daegu, 41566, Korea

Received: June 4, 2020; Revised: June 24, 2020; Accepted: June 25, 2020


A stacking fault is a type of extended defect formed in a material. It is known to prohibit the transport of charges in semiconductor materials and promote the recombination of charges; therefore, the performance of electronic devices can be suppressed. For investigating of the stability of stacking faults, first-principles calculations are widely performed, which can be also described using an anisotropic next-nearest-neighbor Ising model (ANNNI) and can be constructed using the total energy of polytypes obtained from the first-principles calculations. In this study, we constructed the ANNNI model for diamond Si and zinc-blende CdTe, ZnS, and GaAs. Our models consider the interactions between two and three layers, resulting in a lower error than the models using only two-layer interactions. The predicted stacking fault energy was similar to that from the first-principles calculations, indicating that the stacking fault energy can be obtained using the ANNNI model.

Keywords: Stacking fault, Extended defect, Ising model, Semiconductor

적층결함(stacking fault)은 물질에서 생성되는 확장된 결함(extended defect)의 일종으로, 많은 물질에서 전하의 이동을 저해하고 전하 재결합을 촉진하여 전자 소자의 성능을 저해하는 것으로 알려져 있다. 반도체 내 적층결함의 안정성은 일반적으로 제일원리 계산을 수행해서 연구된다. 또한 비등방 다음이웃 이징 모형(anisotropic next-nearest neighbor Ising model, ANNNI)을 이용하여 기술될 수도 있는데, 다형체의 총에너지를 제일원리 계산을 통해 얻어 구성하게 된다. 본 연구에서는 다이아몬드 Si와 섬아연석형구조 CdTe, ZnS 및 GaAs에 대한 ANNNI 모형을 만들었으며, 두 층과 세 층 사이의 상호작용을 고려함으로써 두 층만을 고려한 모형에 비해 오차를 줄일 수 있었다. 이렇게 만들어진 ANNNI 모형을 이용하여 예측한 적층결함 에너지는 제일원리 계산을 통해 직접 계산한 적층결함 에너지와 유사하였다.

Keywords: 적층결함, 확장된 결함, 이징 모형, 반도체


Fig. 1.

Atomic structure of several polytypes. Red circles and blue circles represent cations (e.g. Ga) and anions (e.g. As). The atomic structure of polytypes in Si can be obtained by replacing atoms with Si. Layers were

distinguished by alphabet A, B, and C.

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