Effect of Co and Mn Doping on the Electronic and Magnetic Properties of XC₂ (X = Hf, Zr) MXene Monolayers: A First-Principles Study

Bölen, Emre; Alyörük, Meryem Derya

Effect of Co and Mn Doping on the Electronic and Magnetic Properties of XC₂ (X = Hf, Zr) MXene Monolayers: A First-Principles Study

dc.contributor.author	Bölen, Emre
dc.contributor.author	Alyörük, Meryem Derya
dc.date.accessioned	2025-07-18T10:56:21Z
dc.date.available	2025-07-18T10:56:21Z
dc.date.issued	2025
dc.department	Sabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstract	MXenes, particularly Hf₂C and Zr₂C monolayers, exhibit exceptional electronic and magnetic properties, making them promising candidates for advanced applications. In this study, the effects of Co and Mn doping on Hf₂C and Zr₂C are investigated using first-principles calculations. The revPBE exchange-correlation functional is identified as yielding the lowest energy configurations. Molecular dynamics simulations confirm the structural stability of the doped systems, with no signs of phase transitions or instabilities. Doping significantly alters the electronic band structures and magnetic properties. Co doped Hf₂C displays a bandgap, making it suitable for infrared detectors and low-temperature sensor applications, while Mn doping lead to a significant enhancement of the net magnetic moments relative to the pure monolayers. Applying an external electric field results in significant changes in the magnetic moment, particularly in Co doped Hf₂C and Zr₂C monolayers, highlighting their strong sensitivity to electric-field-induced perturbations and suggesting potential utility in orbitronic applications. These findings highlight the versatility of doped MXene monolayers, paving the way for their use in spintronic devices, detectors, and sensors.
dc.identifier.doi	10.1002/adts.202500145
dc.identifier.issn	25130390
dc.identifier.scopus	105008180139
dc.identifier.uri	https://dx.doi.org/10.1002/adts.202500145
dc.identifier.uri	https://hdl.handle.net/20.500.12451/13381
dc.indekslendigikaynak	Scopus
dc.institutionauthor	Bölen, Emre
dc.language.iso	en
dc.publisher	John Wiley and Sons Inc
dc.relation.ispartof	Advanced Theory and Simulations
dc.relation.publicationcategory	Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rights	info:eu-repo/semantics/openAccess
dc.subject	2D Magnetism
dc.subject	DFT+U
dc.subject	Electronic Structure
dc.subject	External Electric Field
dc.subject	MXenes
dc.subject	Substitutional Doping
dc.title	Effect of Co and Mn Doping on the Electronic and Magnetic Properties of XC₂ (X = Hf, Zr) MXene Monolayers: A First-Principles Study
dc.type	Article