Electronic structure of CuxZrSe2 with tetrahedrally-coordinated Cu atoms

IF 8.3 2区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

ACS Applied Materials & Interfaces Pub 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

{"title":"Electronic structure of CuxZrSe2 with tetrahedrally-coordinated Cu atoms","authors":"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","doi":"10.1016/j.surfin.2024.105334","DOIUrl":null,"url":null,"abstract":"<div><div>An experimental study of the crystal and electronic structure and properties of the quasi-two-dimensional Cu<sub>x</sub>ZrSe<sub>2</sub> 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<sub>x</sub>ZrSe<sub>2</sub> 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.</div></div>","PeriodicalId":5,"journal":{"name":"ACS Applied Materials & Interfaces","volume":null,"pages":null},"PeriodicalIF":8.3000,"publicationDate":"2024-10-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Applied Materials & Interfaces","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2468023024014901","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 0

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.

Abstract Image

查看原文本刊更多论文

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。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

ACS Applied Materials & Interfaces 工程技术-材料科学：综合

CiteScore

16.00

自引率

6.30%

发文量

4978

审稿时长

1.8 months

期刊介绍： ACS Applied Materials & Interfaces is a leading interdisciplinary journal that brings together chemists, engineers, physicists, and biologists to explore the development and utilization of newly-discovered materials and interfacial processes for specific applications. Our journal has experienced remarkable growth since its establishment in 2009, both in terms of the number of articles published and the impact of the research showcased. We are proud to foster a truly global community, with the majority of published articles originating from outside the United States, reflecting the rapid growth of applied research worldwide.