Electronic Structure and Magnetic and Optical Properties of NiAs-type Transition-Metal Chalcogenides MX (M=Fe, Co; X=S, Se)

Abstract Ternary transition metal chalcogenides provide a rich platform to search and study intriguing electronic properties. Using Angle-Resolved Photoemission Spectroscopy and ab initio calculation, we investigate the electronic structure of Cu2TlX 2 (X = Se, Te), ternary transition metal chalcogenides with quasi-two-dimensional crystal structure. The band dispersions near the Fermi level are mainly contributed by the Te/Se p orbitals. According to our ab-initio calculation, the electronic structure changes from a semiconductor with indirect band gap in Cu2TlSe2 to a semimetal in Cu2TlTe2, suggesting a band-gap tunability with the composition of Se and Te. By comparing ARPES experimental data with the calculated results, we identify strong modulation of the band structure by spin-orbit coupling in the compounds. Our results provide a ternary platform to study and engineer the electronic properties of transition metal chalcogenides related to large spin-orbit coupling.

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Electronic structure of transition-metal chalcogenides and their intercalation compounds

Chemical Physics of Intercalation - NATO ASI Series ◽

10.1007/978-1-4757-9649-0_9 ◽

1987 ◽

pp. 181-194 ◽

Cited By ~ 9

Author(s):

W. R. McKinnon

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Intercalation Compounds ◽

Metal Chalcogenides ◽

Transition Metal Chalcogenides

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Electronic structure and chemical bonding in metallic clusters of binary and ternary transition metal chalcogenides. I. SCF MS Xα study including relativistic effect of PbMo6S8

The Journal of Chemical Physics ◽

10.1063/1.442961 ◽

1982 ◽

Vol 76 (12) ◽

pp. 6060-6066 ◽

Cited By ~ 17

Author(s):

L. Le Beuze ◽

M. A. Makhyoun ◽

R. Lissillour ◽

H. Chermette

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Chemical Bonding ◽

Relativistic Effect ◽

Metal Chalcogenides ◽

Metallic Clusters ◽

Transition Metal Chalcogenides

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The rapid electrochemical activation of MoTe2 for the hydrogen evolution reaction

Nature Communications ◽

10.1038/s41467-019-12831-0 ◽

2019 ◽

Vol 10 (1) ◽

Cited By ~ 11

Author(s):

Jessica C. McGlynn ◽

Torben Dankwort ◽

Lorenz Kienle ◽

Nuno A. G. Bandeira ◽

James P. Fraser ◽

...

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Catalytic Performance ◽

Electrochemical Activation ◽

Activation Process ◽

Metal Chalcogenides ◽

Enabling Technology ◽

Electrochemical Generation ◽

Transition Metal Chalcogenides ◽

A Current

Abstract The electrochemical generation of hydrogen is a key enabling technology for the production of sustainable fuels. Transition metal chalcogenides show considerable promise as catalysts for this reaction, but to date there are very few reports of tellurides in this context, and none of these transition metal telluride catalysts are especially active. Here, we show that the catalytic performance of metallic 1T′-MoTe2 is improved dramatically when the electrode is held at cathodic bias. As a result, the overpotential required to maintain a current density of 10 mA cm−2 decreases from 320 mV to just 178 mV. We show that this rapid and reversible activation process has its origins in adsorption of H onto Te sites on the surface of 1T′-MoTe2. This activation process highlights the importance of subtle changes in the electronic structure of an electrode material and how these can influence the subsequent electrocatalytic activity that is displayed.

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