Molecular electronic states in charge transfer complex studied by x-ray absorption spectroscopy

1st Conference on Light and Particle Beams in Materials Science 2013

物理学;材料科学

Takahashi, Y.^1,2 ; Nakao, H.^1,2 ; Kumai, R.^1,2,3 ; Ishibashi, S.^2,4 ; Horiuchi, S.^2,3 ; Kohyama, M.^5 ; Kobayashi, K.^1 ; Yamasaki, Y.^1 ; Okamoto, J.^1 ; Sudayama, T.^1 ; Murakami, Y.^1 ; Tokura, Y.^6,7

Condensed Matter Research Center and Photon Factory, Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK), Tsukuba, 305-0801, Japan^1

CREST, Japan Science and Technology Agency (JST), Tokyo 102-0076, Japan^2

Flexible Electronics Research Center (FLEC), National Institute of Advanced Industrial Science and Technology (AIST), 305-8562, Tsukuba, Japan^3

Research Institute for Computational Sciences (RICS), AIST, 305-8568 Tsukuba, Japan^4

Research Institute for Ubiquitous Energy Devices (UBIQEN), AIST, Osaka 563-8577, Japan^5

Department of Applied Physics, University of Tokyo, 113-8656, Tokyo, Japan^6

RIKEN Center for Emergent Matter Science (CEMS), Wako 351-0198, Japan^7

关键词: Calculated spectrum;    Charge transfer complex;    Experimental spectra;    First-principles calculation;    Highest occupied molecular orbital;    Peak energy;    Peak structure;    Tetrathiafulvalenes;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/502/1/012036/pdf
DOI  :  10.1088/1742-6596/502/1/012036

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

The electronic states of tetrathiafulvalene (TTF: TTF C6H4S4) molecule in organic ferroelectric TTF-p-bromanil (TTF-BA: BA C6Br4O2) and TTF crystals have been investigated by x-ray absorption spectroscopy (XAS) measurement at S K-edge. We elucidated that the peak structure at 2470.5 eV directly reflects the existence of hole in the highest occupied molecular orbital (HOMO) state of the TTF molecule in TTF-BA; that is consistent with the ionic TTF molecule (TTF+). The XAS of TTF-BA was evaluated on the basis of first-principles calculations, and the calculated spectra reproduce well the shape of experimental spectrum and the peak energy of the HOMO state.