Intrinsic transport properties of electrons and holes in copper iodide from ab initio
- Title
- Intrinsic transport properties of electrons and holes in copper iodide from ab initio
- Authors
- 김민혁
- Date Issued
- 2022
- Publisher
- 포항공과대학교
- Abstract
- 본 논문에서는 제 일원리의 계산과 몬테카를로 전송 시뮬레이션을 이용하여 커포아이오다이드의 고유 전송 특성을 연구한다. 먼저 DFT와 DFPT 계산을 통해 전자와 포논의 에너지를 구하였고 이들의 상호작용인 전자-포논 커플링 상호작용을 계산하였다. 그리고 이들을 이용해 deformation potential을 계산하고 마지막으로 몬테카를로 전송 시뮬레이션을 통해 전자와 정공에 대한 속도-전기장 커브들을 구하였다. 이 속도-전기장 커브들을 통해 최종적으로 커포아이오다이드의 내부 전송 특성을 조사했다. 본 연구는 전자와 포논의 에너지 전달 메커니즘에 기인하여 커포아이오다이드 기반 투명 반도체 소자와 전력 반도체 소자의 개발에 기여할 것으로 기대한다.
Transparent conducting materials (TCMs) have become a promising research area because of their favorable electronic conductivity, optical transparency, and thermoelectric generation characteristics. Among TCMs, CuI shows high-performance p-type characteristics in its ground-state phase (γ-CuI). In this context, studies of γ-CuI are of special interest in the field. In this paper, we research the intrinsic high-field transport properties in γ-CuI using first principles calculations and Monte Carlo transport simulation. Based on ab initio calculations, we present energy dispersions of electrons and phonons of γ-CuI from Density Functional Theory (DFT) and Density Functional Perturbation Theory (DFPT). In addition, their interactions – electron-phonon coupling interaction matrix elements – were calculated from Electron-Phonon coupling using Wannier function (EPW). Moreover, we derived deformation potentials from the electron-phonon interaction matrix elements’ components. Lastly, this paper investigates intrinsic high-field transport properties using Monte Carlo transport simulation with the contribution of the electron-phonon interactions and velocity-fields characteristics. By providing deeper understandings of energy transfer mechanisms based on electrons and phonons, our study can pave a way to develop transparent and wide band gap power devices based on γ-CuI.
- URI
- http://postech.dcollection.net/common/orgView/200000641100
https://oasis.postech.ac.kr/handle/2014.oak/117365
- Article Type
- Thesis
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