First-principles studies of structural and electronic properties of layered C3N phases

被引：38

作者：

Hu, Qianku ^{[1
,2
]}

Wu, Qinghua ^{[1
]}

Wang, Haiyan ^{[1
]}

He, Julong ^{[2
]}

Zhang, Guanglei ^{[3
]}

机构：

[1] Henan Polytech Univ, Sch Mat Sci & Engn, Jiaozuo 454000, Peoples R China

[2] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China

[3] Shijiazhuang Tiedao Univ, Sch Mat Sci & Engn, Shijiazhuang 050043, Peoples R China

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2012年 / 249卷 / 04期

基金：

中国国家自然科学基金;

关键词：

crystal structure; electronic properties; first-principles calculations; graphitic carbon nitrides; GRAPHITIC CARBON NITRIDE; CHEMICAL-SYNTHESIS; ION-BEAM; BORON; CATALYST;

D O I：

10.1002/pssb.201147319

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structural and electronic properties of layered C3N compound have been studied using ab initio pseudopotential density-functional method within the local-density approximation. Total energy, lattice constant, band structure, and electron density of state are calculated. Among three possible C3N monolayer configurations, the monolayer-I structure with the highest symmetry is the most stable and predicted to be a narrowgap semiconductor with an indirect gap about 0.283?eV. Among four possible C3N stacking configurations constructed from hexagonal BN and graphite structures, C3N-IV constructed from hexagonal BN is expected to be the most stable structure and has metallic conducting behavior. The structural stability of layered C3N has also been checked by the calculations of the formation energies, elastic constants, and phonon frequencies.

引用

页码：784 / 788

页数：5

共 45 条

[1] Optical and electronic properties of carbon nitride [J].

Cameron, DC .

SURFACE & COATINGS TECHNOLOGY, 2003, 169 :245-250

[2] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[3] Ab initio calculations of the pressure-induced structural phase transitions for four II-VI compounds [J].

Cote, M ;

Zakharov, O ;

Rubio, A ;

Cohen, ML .

PHYSICAL REVIEW B, 1997, 55 (19) :13025-13031

[4] Theoretical study of' oxygen adsorption on boron-doped graphite [J].

Ferro, Y ;

Allouche, A ;

Marinelli, F ;

Brosset, C .

SURFACE SCIENCE, 2004, 559 (2-3) :158-168

[5] GENERAL-METHODS FOR GEOMETRY AND WAVE-FUNCTION OPTIMIZATION [J].

FISCHER, TH ;

ALMLOF, J .

JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (24) :9768-9774

[6] Chemical synthesis of mesoporous carbon nitrides using hard templates and their use as a metal-free catalyst for friedel-crafts reaction of benzene [J].

Goettmann, Frederic ;

Fischer, Anna ;

Antonietti, Markus ;

Thomas, Arne .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2006, 45 (27) :4467-4471

[7]

Gu YS, 1996, J MATER SCI LETT, V15, P1355, DOI 10.1007/BF00240806

[8] Carbon nitride: Ab initio investigation of carbon-rich phases [J].

Hart, Judy N. ;

Claeyssens, Frederik ;

Allan, Neil L. ;

May, Paul W. .

PHYSICAL REVIEW B, 2009, 80 (17)

[9] First-principles studies of structural and electronic properties of hexagonal BC5 [J].

Hu, Qianku ;

Wu, Qinghua ;

Ma, Yanming ;

Zhang, Lijun ;

Liu, Zhongyuan ;

He, Julong ;

Sun, Hong ;

Wang, Hui-Tian ;

Tian, Yongjun .

PHYSICAL REVIEW B, 2006, 73 (21)

[10] First-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron: Analysis of catalytic activity for the oxygen reduction reaction [J].

Huang, Sheng-Feng ;

Terakura, Kiyoyuki ;

Ozaki, Taisuke ;

Ikeda, Takashi ;

Boero, Mauro ;

Oshima, Masaharu ;

Ozaki, Jun-ichi ;

Miyata, Seizo .

PHYSICAL REVIEW B, 2009, 80 (23)

← 1 2 3 4 5 →