Vanadium incorporation in 2D-layered MoSe2

被引：0

作者：

Del Piero, Joao V. B. ^{[1
]}

Miwa, Roberto H. ^{[2
]}

Scopel, Wanderla L. ^{[1
]}

机构：

[1] Univ Fed Espirito Santo UFES, Dept Fis, BR-29075910 Vitoria, ES, Brazil

[2] Univ Fed Uberlandia UFU, Inst Fis, BR-38400902 Uberlandia, MG, Brazil

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2025年 / 37卷 / 04期

关键词：

DFT; Vanadium; semiconductor/metal interface; MoSe2; TOTAL-ENERGY CALCULATIONS; PHASE-TRANSITIONS; METAL; FIELD; INTERCALATION; NANOMATERIALS;

D O I：

10.1088/1361-648X/ad8abb

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Recent advances in experimental techniques have made it possible to manipulate the structural and electronic properties of two-dimensional layered materials (2DM) through interaction with foreign atoms. Using quantum mechanics calculations based on the density functional theory, we explored the dependency of the structural, energetic, electronic, and magnetic properties of the interaction between Vanadium (V) atoms and monolayer and bilayer MoSe2. Spin-polarized metallic behavior was observed for high V concentration, and a semiconductor/metal interface emerged due to V adsorption on top of BL MoSe2. Our research demonstrated that the functionalization of 2D materials makes an important contribution to the design of spintronic devices based on a 2D-layered materials platform.

引用

页数：9

共 71 条

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