Electronic structure of CuxZrSe2 with tetrahedrally-coordinated Cu atoms

IF 6.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL Surfaces and Interfaces Pub Date : 2024-12-01 Epub Date: 2024-10-24 DOI:10.1016/j.surfin.2024.105334

A.S. Shkvarin , A.I. Merentsov , M.S. Postnikov , E.G. Shkvarina , E.G. Dyachkov , E.V. Mostovshchikova , A.V. Koroleva , E.V. Zhizhin , A.N. Titov

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Abstract

An experimental study of the crystal and electronic structure and properties of the quasi-two-dimensional Cu_xZrSe₂ compound in the region of copper concentration, in which Cu atoms are tetrahedrally coordinated by the Se atoms, has been performed. A study of the magnetic, kinetic, and optical properties of Cu_xZrSe₂ revealed that the tetrahedral coordination of the Cu by Se atoms results in the formation of a covalent bond with a probable Cu 4s/Se 4p hybridization. A combination of soft X-ray spectroscopic methods (X-ray photoelectron spectroscopy, X-ray absorption spectroscopy and resonance photoelectron spectroscopy) with optical spectroscopy, which was used to investigate the electronic structure, confirmed this assumption. The Cu 4s/Se 4p hybrid band falls into the energy gap between the Zr 4d-derived conduction band and the Se 4p-derived valence band.

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具有四面体配位铜原子的 CuxZrSe2 的电子结构

对铜原子与硒原子四面体配位的准二维 CuxZrSe2 化合物在铜浓度区域的晶体和电子结构及性质进行了实验研究。对 CuxZrSe2 的磁性、动力学和光学特性进行的研究表明，铜原子与硒原子的四面体配位形成了可能存在 Cu 4s/Se 4p 杂化的共价键。软 X 射线光谱方法（X 射线光电子能谱、X 射线吸收光谱和共振光电子能谱）与用于研究电子结构的光学光谱相结合，证实了这一假设。Cu 4s/Se 4p 混合带位于 Zr 4d 导带和 Se 4p 价带之间的能隙中。

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来源期刊

Surfaces and Interfaces Chemistry-General Chemistry

CiteScore

8.50

自引率

6.50%

发文量

753

审稿时长

35 days

期刊介绍： The aim of the journal is to provide a respectful outlet for ''sound science'' papers in all research areas on surfaces and interfaces. We define sound science papers as papers that describe new and well-executed research, but that do not necessarily provide brand new insights or are merely a description of research results. Surfaces and Interfaces publishes research papers in all fields of surface science which may not always find the right home on first submission to our Elsevier sister journals (Applied Surface, Surface and Coatings Technology, Thin Solid Films)