Electronic Structure of Tl₄CdI₆: First-Principles Calculations and X-Ray Photoelectron Spectroscopy Measurements

Abstract:

We report on experimental and theoretical studies of the electronic structure of ternary Tl₄CdI₆ alloy. Our XPS results indicate low hygroscopicity of its surface. The first-principle calculations indicate that the valence-band region of Tl₄CdI₆ is dominated by contributions of I 5p states (mainly at the top and the central portion), while its bottom is prevailed by contributions of Tl 6s states. The theoretical data indicate that the Tl₄CdI₆ compound is a direct gap semiconductor with the band gap value of Eg = 2.03 eV. The calculations reveal that the significant covalent component (in addition to ionic component) is characteristic for the chemical Tl–I and Cd–I bonds of Tl₄CdI₆.

• Periodical: Solid State Phenomena (Volume 331)
• Pages: 31-36
• DOI: https://doi.org/10.4028/p-45a7y1
• Online since: April 2022
• Authors: Ivan Luzhnyi*, Valerij Bekenev, Natalia Denysyuk, Oleg Khyzhun
• Keywords: Band-Structure Calculations, Electronic Structure, Semiconductors, XPS

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