Changing the physical and chemical properties of titanium oxynitrides TiN1-xOx by changing the composition

被引：49

作者：

Graciani, Jesus ^{[1
]}

Hamad, Said ^{[2
,3
]}

Fdez Sanz, Javier ^{[1
]}

机构：

[1] Univ Seville, Fac Quim, Dept Quim Fis, E-41012 Seville, Spain

[2] Univ Seville, CSIC, Inst Ciencia Mat Sevilla, Seville 41092, Spain

[3] Univ Pablo de Olavide, Dept Phys Chem & Nat Syst, Seville 41013, Spain

来源：

PHYSICAL REVIEW B | 2009年 / 80卷 / 18期

关键词：

ab initio calculations; crystal structure; density functional theory; elastic moduli; energy gap; titanium compounds; IMMERSION ION-IMPLANTATION; THIN-FILMS; VAPOR-DEPOSITION; DIFFUSION-BARRIERS; CATALYTIC-ACTIVITY; ORDERED STRUCTURE; CO OXIDATION; SUPPORTED AU; TIN FILMS; NITRIDE;

D O I：

10.1103/PhysRevB.80.184112

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The stability and structural properties of titanium oxynitrides, TiN1-xOx, of different compositions are theoretically analyzed by means of first-principles periodic density-functional calculations. We show that at x=0.55-0.6 there is a change in the preferred structure from that of NaCl type to the alpha-TiO arrangement. For the NaCl-type structure the cell volume increases with x while it decreases with x for the alpha-TiO structure. The bulk moduli are always much larger for NaCl-type structures than for alpha-TiO and they decrease as the amount of O increases, moving from 280 GPa for TiN to 226 GPa for TiO (NaCl-type structure) or 197 GPa for alpha-TiO. Changes in the electronic structure with the composition are also considered. In general we found that in the two types of structure (NaCl and alpha-TiO), both the band gap and the ionic character increase with the O concentration.

引用

页数：10

共 73 条

[1] Visible-light photocatalysis in nitrogen-doped titanium oxides [J].

Asahi, R ;

Morikawa, T ;

Ohwaki, T ;

Aoki, K ;

Taga, Y .

SCIENCE, 2001, 293 (5528) :269-271

[2] ELECTRICAL AND MAGNETIC PROPERTIES OF TIO AND VO [J].

BANUS, MD ;

REED, TB ;

STRAUSS, AJ .

PHYSICAL REVIEW B, 1972, 5 (08) :2775-&

[3] Influence of nitrogen doping on the defect formation and surface properties of TiO2 rutile and anatase -: art. no. 026103 [J].

Batzill, M ;

Morales, EH ;

Diebold, U .

PHYSICAL REVIEW LETTERS, 2006, 96 (02)

[4] Titanium oxynitride thin films sputter deposited by the reactive gas pulsing process [J].

Chappe, Jean-Marie ;

Martin, Nicolas ;

Lintymer, Jan ;

Sthal, Fabrice ;

Terwagne, Guy ;

Takadoum, Jamal .

APPLIED SURFACE SCIENCE, 2007, 253 (12) :5312-5316

[5]

Chase M. W., 1998, J PHYS CHEM REF DATA, V9, P1, DOI 10.18434/T42S31

[6] The structure of catalytically active gold on titania [J].

Chen, MS ;

Goodman, DW .

SCIENCE, 2004, 306 (5694) :252-255

[7] Modelling the onset of oxide formation on metal surfaces from first principles [J].

Ciacchi, Lucio Colombi .

INTERNATIONAL JOURNAL OF MATERIALS RESEARCH, 2007, 98 (08) :708-716

[8] Unravelling the origin of the high-catalytic activity of supported Au:: A density-functional theory-based interpretation [J].

Cruz Hernandez, Norge ;

Fdez. Sanz, Javier ;

Rodriguez, Jose A. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (49) :15600-15601

[9] Characterization of paramagnetic species in N-doped TiO2 powders by EPR spectroscopy and DFT calculations [J].

Di Valentin, C ;

Pacchioni, G ;

Selloni, A ;

Livraghi, S ;

Giamello, E .

JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (23) :11414-11419

[10] Origin of the different photoactivity of N-doped anatase and rutile TiO2 -: art. no. 085116 [J].

Di Valentin, C ;

Pacchioni, G ;

Selloni, A .

PHYSICAL REVIEW B, 2004, 70 (08) :085116-1

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