DFT investigation of the influence of ordered vacancies on elastic and magnetic properties of graphene and graphene-like SiC and BN structures

被引：28

作者：

Fedorov, A. S. ^{[1
]}

Popov, Z. I. ^{[1
]}

Fedorov, D. A. ^{[1
]}

Eliseeva, N. S. ^{[2
]}

Serjantova, M. V. ^{[2
]}

Kuzubov, A. A. ^{[2
]}

机构：

[1] RAS, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia

[2] Siberian Fed Univ, Krasnoyarsk 660028, Russia

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2012年 / 249卷 / 12期

关键词：

boron nitride; carbon silicide; elastic properties; graphene; magnetic properties; vacancies; WALLED CARBON NANOTUBES; INITIO MOLECULAR-DYNAMICS; AB-INITIO; DEFECTS; STATE; MONOLAYER; POINTS;

D O I：

10.1002/pssb.201200105

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Influence of ordered monovacancies on elastic properties of graphene is theoretically investigated by density functional theory (DFT) calculations. Inverse linear dependence of the graphene Young's modulus on the concentration of vacancies has been revealed and migration rate of the vacancies has been calculated as a function of applied strain. It is shown that the migration rate can be controlled by applying various strains or temperatures. The influence of ordered monovacancies on magnetic properties of graphene as well as graphene-like hexagonal carbon silicide (2D-SiC) and the boron nitride (h-BN) structures is investigated. It is established that the presence of vacancies in all systems yields the appearance of local magnetic moment. However, in 2D-SiC structure the magnetic moment occurs only in the case of a Si vacancy. Influence of the distance between vacancies on the ferromagnetic or anti-ferromagnetic ordering for all structures is established. (C) 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：2549 / 2552

页数：4

共 50 条

[31] On the electronic structure of a recently synthesized graphene-like BCN monolayer from bis-BN cyclohexane with single-atom vacancies: a DFT study
dos Santos, Ramiro M.
Giozza, William F.
de Sousa Junior, Rafael T.
da Silva Filho, Demetrio A.
Ribeiro Junior, Luiz A.
ELECTRONIC STRUCTURE, 2021, 3 (01):
[32] Numerical investigation of elastic mechanical properties of graphene structures
Georgantzinos, S. K.
Giannopoulos, G. I.
Anifantis, N. K.
MATERIALS & DESIGN, 2010, 31 (10) : 4646 - 4654
[33] Structure and properties of biogenic hydroxyapatite bioceramics modified by graphene-like structures
Iatsenko A.
Sych O.
Synytsia A.
Zaremba P.
Zahorodnia S.
Nikolenko A.
Tomila T.
Bykov O.
Applied Nanoscience (Switzerland), 2023, 13 (12): : 7477 - 7483
[34] Elastic Properties of Graphene-Like Compounds: the Keating’s and Harisson’s Models
S. Yu. Davydov
O. V. Posrednik
Physics of the Solid State, 2021, 63 : 368 - 371
[35] Elastic Properties of Graphene-Like Compounds: the Keating's and Harisson's Models
Davydov, S. Yu.
Posrednik, O. V.
PHYSICS OF THE SOLID STATE, 2021, 63 (02) : 368 - 371
[36] Magnetic properties in graphene-like nanoisland bilayer: Monte Carlo study
Wu, Hao-jia
Wang, Wei
Li, Bo-chen
Yang, Min
Yang, Shao-qing
Wang, Feng
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2019, 112 : 86 - 95
[37] Electronic and optical properties of 2D graphene-like ZnS: DFT calculations
Lashgari, Hamed
Boochani, Arash
Shekaari, Ashkan
Solaymani, Shahram
Sartipi, Elmira
Mendi, Rohollah Taghavi
APPLIED SURFACE SCIENCE, 2016, 369 : 76 - 81
[38] The effect of substituting Cobalt into graphene-like InAs on its optical properties: A DFT study
Sohrabi, Leila
Boochani, Arash
Taghavi, Amin
OPTIK, 2022, 271
[39] Density functional explorations of quadrupole coupling constants for BN, BP, AlN, and AlP graphene-like structures
Mirzaei, Mahmoud
Ahangari, Rahman Salamat
INTERNATIONAL JOURNAL OF NANO DIMENSION, 2016, 7 (04) : 284 - 289
[40] Tunable electronic and magnetic properties of graphene-like XYBe3 (XY = BN, AlN, SiC, GeC) nanosheets with carrier doping: a first-principles study
Ding, Yi
Wang, Yanli
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 20 (10) : 6830 - 6837

← 1 2 3 4 5 →