Half-metallic and magnetic properties in nonmagnetic element embedded graphitic carbon nitride sheets

文献情報

出版日 2015-07-30

DOI 10.1039/C5CP03794H

インパクトファクター 3.676

著者

Bo Meng, Wen-zhi Xiao, Ling-ling Wang, Li Yue, Song Zhang, Hong-yun Zhang

原文を見る

要旨

We have investigated the structures, electronic structures and magnetic properties of the triazine-based g-C3N4 (gt-C3N4) monolayer doped with B, Al, and Cu atoms based on density functional theory using ab initio calculations. The B atom prefers to be situated at the center of the triazine ring, whereas the Al and Cu atoms tend to be located above the center of the triazine ring. The doping at the interstitial sites results in nonplanar structures which are thermodynamically stable. Each dopant atom induces a total magnetic moment of 1.0 μB which mainly arises from the pz orbitals because the n-type doping injects unpaired electrons into anti-π orbitals. The results obtained from the GGA-PBE and HSE06 schemes show that all the doped systems exhibit half-metallic behaviors. B- and Al-doped systems are at a ferromagnetic ground state, while the Cu-doped case is at an anti-ferromagnetic ground state. The long-range half-metallic ferromagnetic order is attributed to the p–p interactions. In particular, the estimated Curie temperature implies that the systems doped with B are potential candidates for spintronics applications in future.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Half-metallic and magnetic properties in nonmagnetic element embedded graphitic carbon nitride sheets

文献情報

おすすめジャーナル

関連文献

Fluorescence turn-on detection of DNA based on the aggregation-induced emission of conjugated poly(pyridinium salt)s

Vinyl-monomer with lysine side chains for preparing copolymer surfaces with fibrinolytic activity

Atom transfer radical polymerization as a tool for making poly(N-acryloylglycinamide) with molar mass independent UCST-type transitions in water and electrolytes

Contents list

Facile synthesis of thermal-responsive P(NIPAM-S)/SiO2 hybrid hollow spheres and their controllable release properties for fragrance

Azolium hydrogen carbonates and azolium carboxylates as organic pre-catalysts for N-heterocyclic carbene-catalysed group transfer and ring-opening polymerisations

Synthesis of poly(dithienogermole-2,6-diyl)s

Synthesis, assembly, and cross-linking of polymeramphiphilesin situ: polyurethane–polylactide core–shell particles

Metal-free click approach for facile production of main chain poly(bile acid)s

Nucleophilic thiol-Michael chemistry and hyperbranched (co)polymers: synthesis and ring-opening metathesis (co)polymerization of novel difunctional exo-7-oxanorbornenes with in situ inimer formation

こちらもおすすめ

2,5-二羧基氟苯の市場動向や研究トレンドはどうですか？

8-甲基-2-噻吩-2-基-喹啉-4-羧酸を含む廃棄物はどのように処理すべきですか？

2,4-二氯-6-甲基5-嘧啶甲醛の主な用途は何ですか？

レターメビールとは何ですか？

2-(1,3-二氧杂烷-2-基)噻唑の物理化学的性質は何ですか？

L-beta-高酪氨酸塩酸塩は安全ですか？

睡茄灯笼草素Cはどのように合成されますか？

4-(嘧啶-2-基)哌嗪-1-羧酸叔丁酯はどのように保存すればよいですか？

NBI-74330の主な用途は何ですか？

6-トリフルオロメチル-2-クロロピリジン-4-ボリリック酸はどのように合成されますか？

掲載誌

Physical Chemistry Chemical Physics

おすすめ化合物

Zinc oxide

Dipotassium carbonate

L-Arginine

Calcium carbonate, powder

6-amino-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

おすすめサプライヤー