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Phonon Properties of Few-Layer Crystals of Quasi-One-Dimensional ZrS3 and ZrSe3
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-02-24 00:00:00 , DOI: 10.1021/acs.jpcc.5b12441
Kazuki Osada 1 , Soungmin Bae 1 , Masatoshi Tanaka 1 , Hannes Raebiger 1 , Kenichi Shudo 1 , Takanori Suzuki 2
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-02-24 00:00:00 , DOI: 10.1021/acs.jpcc.5b12441
Kazuki Osada 1 , Soungmin Bae 1 , Masatoshi Tanaka 1 , Hannes Raebiger 1 , Kenichi Shudo 1 , Takanori Suzuki 2
Affiliation
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The frequencies of Raman active modes of few-layer ZrS3 and ZrSe3 and their dependence on the number of layers have been investigated by Raman scattering spectroscopy and first-principles calculations. We find a considerable downshift of the frequency of the Ag3 mode with decreasing the number of layers, and a slight downshift of the Ag5 mode. The same frequency shifts are reproduced by the calculations with remarkable accuracy. We explain the difference in the frequency shifts of the Ag3 and Ag5 modes in terms of intrachain, interchain, and interlayer force constants in simple one-dimensional lattice models. We thus show that the large shift of the Ag3 mode reflects the quasi-one-dimensional structure of ZrS3 and ZrSe3, which does not exist in the more widely studied two-dimensional materials.
中文翻译：
准一维ZrS 3和ZrSe 3的几层晶体的声子性质
几层ZrS 3和ZrSe 3的拉曼活性模式的频率及其对层数的依赖性已通过拉曼散射光谱法和第一性原理计算进行了研究。我们发现有相当的降档A的频率的克3模式随层数，和A的轻微降档克5模式。通过计算可以精确地再现相同的频移。我们解释了A g 3和A g 5的频移的差异简单一维晶格模型中的链内，链间和层间力常数的各种模式。因此，我们表明，A g 3模的大位移反映了ZrS 3和ZrSe 3的准一维结构，在更广泛研究的二维材料中不存在。
更新日期：2016-02-24
中文翻译：
准一维ZrS 3和ZrSe 3的几层晶体的声子性质
几层ZrS 3和ZrSe 3的拉曼活性模式的频率及其对层数的依赖性已通过拉曼散射光谱法和第一性原理计算进行了研究。我们发现有相当的降档A的频率的克3模式随层数，和A的轻微降档克5模式。通过计算可以精确地再现相同的频移。我们解释了A g 3和A g 5的频移的差异简单一维晶格模型中的链内，链间和层间力常数的各种模式。因此，我们表明，A g 3模的大位移反映了ZrS 3和ZrSe 3的准一维结构，在更广泛研究的二维材料中不存在。
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