A First-Principle Study of Two-Dimensional Boron Nitride Polymorph with Tunable Magnetism

Using the first-principles calculation, two doping two-dimensional (2D) BN (boron nitride) polymorphs are constructed in this work. The two doping 2D BN polymorphs B<sub<5</sub<N<sub<6</sub<Al and B<sub<5</sub<N<sub<6</sub<C sheets are thermally stable...
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Autor*in:	Liping Qiao [verfasserIn] Zhongqi Ma [verfasserIn] Fulong Yan [verfasserIn] Sake Wang [verfasserIn] Qingyang Fan [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2024

Schlagwörter:	two-dimensional (2D) BN sheet electronic band structure density of states anisotropic properties magnetism

Übergeordnetes Werk:	In: Inorganics - MDPI AG, 2014, 12(2024), 2, p 59
Übergeordnetes Werk:	volume:12 ; year:2024 ; number:2, p 59

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3390/inorganics12020059

Katalog-ID:	DOAJ099630133

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spelling	10.3390/inorganics12020059 doi (DE-627)DOAJ099630133 (DE-599)DOAJ445fa3ba9ed3422588ab2747f0972201 DE-627 ger DE-627 rakwb eng QD146-197 Liping Qiao verfasserin aut A First-Principle Study of Two-Dimensional Boron Nitride Polymorph with Tunable Magnetism 2024 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Using the first-principles calculation, two doping two-dimensional (2D) BN (boron nitride) polymorphs are constructed in this work. The two doping 2D BN polymorphs B<sub<5</sub<N<sub<6</sub<Al and B<sub<5</sub<N<sub<6</sub<C sheets are thermally stable under 500 K. All the B<sub<6</sub<N<sub<6</sub<, B<sub<5</sub<N<sub<6</sub<Al, and B<sub<5</sub<N<sub<6</sub<C sheets are semiconductor materials with indirect band gaps on the basis of a hybrid functional. The anisotropic calculation results indicate that Young’s modulus (<i<E</i<) and Poisson’s ratio (<i<v</i<) of the B<sub<6</sub<N<sub<6</sub<, B<sub<5</sub<N<sub<6</sub<Al, and B<sub<5</sub<N<sub<6</sub<C sheets are anisotropic in the <i<xy</i< plane. In addition, the magnetic properties of the B<sub<6</sub<N<sub<6</sub<, B<sub<5</sub<N<sub<6</sub<Al, and B<sub<5</sub<N<sub<6</sub<C sheets have also been investigated. According to the calculation of the magnetic properties, B<sub<6</sub<N<sub<6</sub< sheet does not exhibit magnetism, while it shows weak magnetism after doping carbon atom to the BN sheet. This paper explores the influence mechanism of doping different atoms on the basic physical properties of two-dimensional BN sheets. It not only constructs a relationship between structure and performance but also provides theoretical support for the performance regulation of BN materials. two-dimensional (2D) BN sheet electronic band structure density of states anisotropic properties magnetism Inorganic chemistry Zhongqi Ma verfasserin aut Fulong Yan verfasserin aut Sake Wang verfasserin aut Qingyang Fan verfasserin aut In Inorganics MDPI AG, 2014 12(2024), 2, p 59 (DE-627)769223451 (DE-600)2735043-5 23046740 nnns volume:12 year:2024 number:2, p 59 https://doi.org/10.3390/inorganics12020059 kostenfrei https://doaj.org/article/445fa3ba9ed3422588ab2747f0972201 kostenfrei https://www.mdpi.com/2304-6740/12/2/59 kostenfrei https://doaj.org/toc/2304-6740 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 12 2024 2, p 59
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allfieldsSound	10.3390/inorganics12020059 doi (DE-627)DOAJ099630133 (DE-599)DOAJ445fa3ba9ed3422588ab2747f0972201 DE-627 ger DE-627 rakwb eng QD146-197 Liping Qiao verfasserin aut A First-Principle Study of Two-Dimensional Boron Nitride Polymorph with Tunable Magnetism 2024 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Using the first-principles calculation, two doping two-dimensional (2D) BN (boron nitride) polymorphs are constructed in this work. The two doping 2D BN polymorphs B<sub<5</sub<N<sub<6</sub<Al and B<sub<5</sub<N<sub<6</sub<C sheets are thermally stable under 500 K. All the B<sub<6</sub<N<sub<6</sub<, B<sub<5</sub<N<sub<6</sub<Al, and B<sub<5</sub<N<sub<6</sub<C sheets are semiconductor materials with indirect band gaps on the basis of a hybrid functional. The anisotropic calculation results indicate that Young’s modulus (<i<E</i<) and Poisson’s ratio (<i<v</i<) of the B<sub<6</sub<N<sub<6</sub<, B<sub<5</sub<N<sub<6</sub<Al, and B<sub<5</sub<N<sub<6</sub<C sheets are anisotropic in the <i<xy</i< plane. In addition, the magnetic properties of the B<sub<6</sub<N<sub<6</sub<, B<sub<5</sub<N<sub<6</sub<Al, and B<sub<5</sub<N<sub<6</sub<C sheets have also been investigated. According to the calculation of the magnetic properties, B<sub<6</sub<N<sub<6</sub< sheet does not exhibit magnetism, while it shows weak magnetism after doping carbon atom to the BN sheet. This paper explores the influence mechanism of doping different atoms on the basic physical properties of two-dimensional BN sheets. It not only constructs a relationship between structure and performance but also provides theoretical support for the performance regulation of BN materials. two-dimensional (2D) BN sheet electronic band structure density of states anisotropic properties magnetism Inorganic chemistry Zhongqi Ma verfasserin aut Fulong Yan verfasserin aut Sake Wang verfasserin aut Qingyang Fan verfasserin aut In Inorganics MDPI AG, 2014 12(2024), 2, p 59 (DE-627)769223451 (DE-600)2735043-5 23046740 nnns volume:12 year:2024 number:2, p 59 https://doi.org/10.3390/inorganics12020059 kostenfrei https://doaj.org/article/445fa3ba9ed3422588ab2747f0972201 kostenfrei https://www.mdpi.com/2304-6740/12/2/59 kostenfrei https://doaj.org/toc/2304-6740 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 12 2024 2, p 59
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callnumber-first	Q - Science
author	Liping Qiao
spellingShingle	Liping Qiao misc QD146-197 misc two-dimensional (2D) BN sheet misc electronic band structure misc density of states misc anisotropic properties misc magnetism misc Inorganic chemistry A First-Principle Study of Two-Dimensional Boron Nitride Polymorph with Tunable Magnetism
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topic_title	QD146-197 A First-Principle Study of Two-Dimensional Boron Nitride Polymorph with Tunable Magnetism two-dimensional (2D) BN sheet electronic band structure density of states anisotropic properties magnetism
topic	misc QD146-197 misc two-dimensional (2D) BN sheet misc electronic band structure misc density of states misc anisotropic properties misc magnetism misc Inorganic chemistry
topic_unstemmed	misc QD146-197 misc two-dimensional (2D) BN sheet misc electronic band structure misc density of states misc anisotropic properties misc magnetism misc Inorganic chemistry
topic_browse	misc QD146-197 misc two-dimensional (2D) BN sheet misc electronic band structure misc density of states misc anisotropic properties misc magnetism misc Inorganic chemistry
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title	A First-Principle Study of Two-Dimensional Boron Nitride Polymorph with Tunable Magnetism
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title_full	A First-Principle Study of Two-Dimensional Boron Nitride Polymorph with Tunable Magnetism
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title_sort	first-principle study of two-dimensional boron nitride polymorph with tunable magnetism
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title_auth	A First-Principle Study of Two-Dimensional Boron Nitride Polymorph with Tunable Magnetism
abstract	Using the first-principles calculation, two doping two-dimensional (2D) BN (boron nitride) polymorphs are constructed in this work. The two doping 2D BN polymorphs B<sub<5</sub<N<sub<6</sub<Al and B<sub<5</sub<N<sub<6</sub<C sheets are thermally stable under 500 K. All the B<sub<6</sub<N<sub<6</sub<, B<sub<5</sub<N<sub<6</sub<Al, and B<sub<5</sub<N<sub<6</sub<C sheets are semiconductor materials with indirect band gaps on the basis of a hybrid functional. The anisotropic calculation results indicate that Young’s modulus (<i<E</i<) and Poisson’s ratio (<i<v</i<) of the B<sub<6</sub<N<sub<6</sub<, B<sub<5</sub<N<sub<6</sub<Al, and B<sub<5</sub<N<sub<6</sub<C sheets are anisotropic in the <i<xy</i< plane. In addition, the magnetic properties of the B<sub<6</sub<N<sub<6</sub<, B<sub<5</sub<N<sub<6</sub<Al, and B<sub<5</sub<N<sub<6</sub<C sheets have also been investigated. According to the calculation of the magnetic properties, B<sub<6</sub<N<sub<6</sub< sheet does not exhibit magnetism, while it shows weak magnetism after doping carbon atom to the BN sheet. This paper explores the influence mechanism of doping different atoms on the basic physical properties of two-dimensional BN sheets. It not only constructs a relationship between structure and performance but also provides theoretical support for the performance regulation of BN materials.
abstractGer	Using the first-principles calculation, two doping two-dimensional (2D) BN (boron nitride) polymorphs are constructed in this work. The two doping 2D BN polymorphs B<sub<5</sub<N<sub<6</sub<Al and B<sub<5</sub<N<sub<6</sub<C sheets are thermally stable under 500 K. All the B<sub<6</sub<N<sub<6</sub<, B<sub<5</sub<N<sub<6</sub<Al, and B<sub<5</sub<N<sub<6</sub<C sheets are semiconductor materials with indirect band gaps on the basis of a hybrid functional. The anisotropic calculation results indicate that Young’s modulus (<i<E</i<) and Poisson’s ratio (<i<v</i<) of the B<sub<6</sub<N<sub<6</sub<, B<sub<5</sub<N<sub<6</sub<Al, and B<sub<5</sub<N<sub<6</sub<C sheets are anisotropic in the <i<xy</i< plane. In addition, the magnetic properties of the B<sub<6</sub<N<sub<6</sub<, B<sub<5</sub<N<sub<6</sub<Al, and B<sub<5</sub<N<sub<6</sub<C sheets have also been investigated. According to the calculation of the magnetic properties, B<sub<6</sub<N<sub<6</sub< sheet does not exhibit magnetism, while it shows weak magnetism after doping carbon atom to the BN sheet. This paper explores the influence mechanism of doping different atoms on the basic physical properties of two-dimensional BN sheets. It not only constructs a relationship between structure and performance but also provides theoretical support for the performance regulation of BN materials.
abstract_unstemmed	Using the first-principles calculation, two doping two-dimensional (2D) BN (boron nitride) polymorphs are constructed in this work. The two doping 2D BN polymorphs B<sub<5</sub<N<sub<6</sub<Al and B<sub<5</sub<N<sub<6</sub<C sheets are thermally stable under 500 K. All the B<sub<6</sub<N<sub<6</sub<, B<sub<5</sub<N<sub<6</sub<Al, and B<sub<5</sub<N<sub<6</sub<C sheets are semiconductor materials with indirect band gaps on the basis of a hybrid functional. The anisotropic calculation results indicate that Young’s modulus (<i<E</i<) and Poisson’s ratio (<i<v</i<) of the B<sub<6</sub<N<sub<6</sub<, B<sub<5</sub<N<sub<6</sub<Al, and B<sub<5</sub<N<sub<6</sub<C sheets are anisotropic in the <i<xy</i< plane. In addition, the magnetic properties of the B<sub<6</sub<N<sub<6</sub<, B<sub<5</sub<N<sub<6</sub<Al, and B<sub<5</sub<N<sub<6</sub<C sheets have also been investigated. According to the calculation of the magnetic properties, B<sub<6</sub<N<sub<6</sub< sheet does not exhibit magnetism, while it shows weak magnetism after doping carbon atom to the BN sheet. This paper explores the influence mechanism of doping different atoms on the basic physical properties of two-dimensional BN sheets. It not only constructs a relationship between structure and performance but also provides theoretical support for the performance regulation of BN materials.
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container_issue	2, p 59
title_short	A First-Principle Study of Two-Dimensional Boron Nitride Polymorph with Tunable Magnetism
url	https://doi.org/10.3390/inorganics12020059 https://doaj.org/article/445fa3ba9ed3422588ab2747f0972201 https://www.mdpi.com/2304-6740/12/2/59 https://doaj.org/toc/2304-6740
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up_date	2024-07-03T23:40:56.134Z
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This paper explores the influence mechanism of doping different atoms on the basic physical properties of two-dimensional BN sheets. 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A First-Principle Study of Two-Dimensional Boron Nitride Polymorph with Tunable Magnetism

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