Effects of the coordination environment on the properties of the MnN2, MnCN, and MnC2 monolayers

Junyuan Wang; Xu Yan; Sheng Wang; Xiaohua Zhang; Udo Schwingenschlögl; Guochun Yang

doi:10.1016/j.apsusc.2024.161964

Effects of the coordination environment on the properties of the MnN₂, MnCN, and MnC₂ monolayers

Junyuan Wang, Xu Yan, Sheng Wang, Xiaohua Zhang, Udo Schwingenschlögl^*, Guochun Yang

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

Understanding the effects of the coordination environment on the properties of two-dimensional materials is crucial for identifying high-performance materials. We employ first-principles calculations to study the unexplored MnN₂, MnCN, and MnC₂ monolayers with high structural stability. They exhibit unique coordination environments with N₂, CN, or C₂ dimer units bonding to four Mn atoms. As a result, MnN₂ realizes ferromagnetism with a Curie temperature of 410 K, while MnCN and MnC₂ realize antiferromagnetism with Néel temperatures of 170 and 120 K, respectively. Direct exchange, superexchange, and super-superexchange interactions between the Mn atoms explain the observed magnetic orders. The coordination environment of the Mn atoms also determines the catalytic activity.

Original language	English (US)
Article number	161964
Journal	Applied Surface Science
Volume	685
DOIs	https://doi.org/10.1016/j.apsusc.2024.161964
State	Published - Mar 15 2025

Bibliographical note

Publisher Copyright:
© 2024 Elsevier B.V.

Keywords

2D material
HER
Spintronics

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films

Access to Document

10.1016/j.apsusc.2024.161964

Cite this

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title = "Effects of the coordination environment on the properties of the MnN2, MnCN, and MnC2 monolayers",

abstract = "Understanding the effects of the coordination environment on the properties of two-dimensional materials is crucial for identifying high-performance materials. We employ first-principles calculations to study the unexplored MnN2, MnCN, and MnC2 monolayers with high structural stability. They exhibit unique coordination environments with N2, CN, or C2 dimer units bonding to four Mn atoms. As a result, MnN2 realizes ferromagnetism with a Curie temperature of 410 K, while MnCN and MnC2 realize antiferromagnetism with N{\'e}el temperatures of 170 and 120 K, respectively. Direct exchange, superexchange, and super-superexchange interactions between the Mn atoms explain the observed magnetic orders. The coordination environment of the Mn atoms also determines the catalytic activity.",

keywords = "2D material, HER, Spintronics",

author = "Junyuan Wang and Xu Yan and Sheng Wang and Xiaohua Zhang and Udo Schwingenschl{\"o}gl and Guochun Yang",

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year = "2025",

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doi = "10.1016/j.apsusc.2024.161964",

language = "English (US)",

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T1 - Effects of the coordination environment on the properties of the MnN2, MnCN, and MnC2 monolayers

AU - Wang, Junyuan

AU - Yan, Xu

AU - Wang, Sheng

AU - Zhang, Xiaohua

AU - Schwingenschlögl, Udo

AU - Yang, Guochun

PY - 2025/3/15

Y1 - 2025/3/15

N2 - Understanding the effects of the coordination environment on the properties of two-dimensional materials is crucial for identifying high-performance materials. We employ first-principles calculations to study the unexplored MnN2, MnCN, and MnC2 monolayers with high structural stability. They exhibit unique coordination environments with N2, CN, or C2 dimer units bonding to four Mn atoms. As a result, MnN2 realizes ferromagnetism with a Curie temperature of 410 K, while MnCN and MnC2 realize antiferromagnetism with Néel temperatures of 170 and 120 K, respectively. Direct exchange, superexchange, and super-superexchange interactions between the Mn atoms explain the observed magnetic orders. The coordination environment of the Mn atoms also determines the catalytic activity.

AB - Understanding the effects of the coordination environment on the properties of two-dimensional materials is crucial for identifying high-performance materials. We employ first-principles calculations to study the unexplored MnN2, MnCN, and MnC2 monolayers with high structural stability. They exhibit unique coordination environments with N2, CN, or C2 dimer units bonding to four Mn atoms. As a result, MnN2 realizes ferromagnetism with a Curie temperature of 410 K, while MnCN and MnC2 realize antiferromagnetism with Néel temperatures of 170 and 120 K, respectively. Direct exchange, superexchange, and super-superexchange interactions between the Mn atoms explain the observed magnetic orders. The coordination environment of the Mn atoms also determines the catalytic activity.

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KW - Spintronics

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