First-principles study on atomic and electronic structures of CsPb-halide perovskite = CsPb-할로겐 페로브스카이트의 원자 및 전자 구조에 관한 제일원리 연구

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The structural, electronic, and defect properties of cubic $CsPbX_3$ (X = Cl, Br, I) and orthorhombic $CsPbCl_3$, $CsPbBr_3$ are investigated based on first principles calculation to understand the perovskite systems which have recently shown big progress as the solar cell absorber. Regardless of the structure type, the main electronic properties of all the systems mainly come from the Pb - X bonding character while Cs play a role to balance the charge of the whole system by donating an electron to the Pb - X framework. The estimated bandgaps and effective masses show the decreasing tendency as X goes from Cl to I and increasing tendency as structure goes from cubic to orthorhombic. For the vacancy defects of Cs, Pb, and X, the most favorable doping type is p-type by $V_{Cs}$ under $PbX_2$ - rich condition for all the systems. For the vacancy defects of Cs and Pb, all the cubic systems exhibit no gap state within the bandgap, which leads the high performance photovoltaic operation of the peroveskite materials along with the long carrier diffusion length. The investigation of the effects depending on the phase and halogen anion X in $CsPbX_3$ suggests that higher performance next generation solar cells based on halide peroveskite can be achieved with the careful considerations for the crystal structure and components of the perovskite materials.
Advisors
Kim, Yong-Hyunresearcher김용현
Description
한국과학기술원 : 나노과학기술대학원,
Publisher
한국과학기술원
Issue Date
2014
Identifier
592260/325007  / 020128133
Language
eng
Description

학위논문(석사) - 한국과학기술원 : 나노과학기술대학원, 2014.8, [ iv, 24 p ]

Keywords

solar cell; vacancy defect; 페로브스카이트; 태양전지; perovskite; vacancy 결함

URI
http://hdl.handle.net/10203/197601
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=592260&flag=dissertation
Appears in Collection
NT-Theses_Master(석사논문)
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