arXiv subjects

Yuki Sakai

Publications and source records attributed to Yuki Sakai.

21 records · Page 2Linked to original sources

arXiv2015

Electronic structure and transport properties of Cu-deficient kuramite Cu3-xSnS4

Electrical and thermal transport properties of Cu-deficient kuramite Cu3-xSnS4 (CTS) was examined as a possible earth-abundant thermoelectric material. Crystallographic structure of CTS was characterized by partial disorder between Cu and Sn. In contrast to semiconducting electrical transport of related compounds, such as Cu2ZnSnS4 and Cu3SbS4, metallic conduction with an electrical resistivity of 0.4 mohmcm and a carrier concentration of 3 \times 10^21 cm-3 was observed at 300 K. Lattice thermal conductivity was calculated at 2.6 Wm^-1K^-1, which was probably reduced by Cu-deficiency and or partial cation disorder. Density functional theory calculation indicates valence band was composed of hybridization between Cu 3d orbitals and S 3p orbitals.

cond-mat.mtrl-sci↗

arXiv2014

The effect of simultaneous substitution on the electronic band structure and thermoelectric properties of Se-doped Co3SnInS2 with the Kagome lattice

The thermoelectric properties and electronic band structures for Se-doped Co3SnInS2 were examined. The parent compound of this material (Co3Sn2S2) has two kinds of Sn sites (Sn1 and Sn2 sites). The density functional theory (DFT) calculations show that the indium substitution at the Sn2 site induces a metallic band structure, on the other hand, a semiconducting band structure is obtained from substitution at the Sn1 site. However, according to the previous reports, since the indium atom prefers to replace the tin atom at the Sn1 site rather than the Sn2 site, the resistivity of Co3SnInS2 shows semiconducting-like behavior. In this study we have demonstrated that metallic behavior and a decrease in resistivity for Se-doped Co3SnInS2 occurs without suppression of the Seebeck coefficient. From the DFT calculations, when the selenium content is above 0.5, the total crystallographic energy shows that a higher indium occupancy at Sn2 site is more stable. Therefore, it is suggested that the selenium doping suppress the site preference for indium substitution. This is one of the possible explanations for the metallic conductivity observed in Se-doped Co3SnInS2

cond-mat.mtrl-sci↗

arXiv2013

Intermolecular interactions and substrate effects for an adamantane monolayer on the Au(111) surface

We study theoretically and experimentally the infrared (IR) spectrum of an adamantane monolayer on a Au(111) surface. Using a new STM-based IR spectroscopy technique (IRSTM) we are able to measure both the nanoscale structure of an adamantane monolayer on Au(111) as well as its infrared spectrum, while DFT-based ab initio calculations allow us to interpret the microscopic vibrational dynamics revealed by our measurements. We find that the IR spectrum of an adamantane monolayer on Au(111) is substantially modified with respect to the gas-phase IR spectrum. The first modification is caused by the adamantane--adamantane interaction due to monolayer packing and it reduces the IR intensity of the 2912 cm$^{-1}$ peak (gas phase) by a factor of 3.5. The second modification originates from the adamantane--gold interaction and it increases the IR intensity of the 2938 cm$^{-1}$ peak (gas phase) by a factor of 2.6, and reduces its frequency by 276 cm$^{-1}$. We expect that the techniques described here can be used for an independent estimate of substrate effects and intermolecular interactions in other diamondoid molecules, and for other metallic substrates.

cond-mat.mes-hall↗