Effect of Nitrogen and Phosphorus Dopants on the Electronic Properties of ZrO2 Nanotubes
作者： P. N. D’yachkov
DOI: 10.1134/S0036023618080041
关键词:
摘要: The electronic structure of hexagonal ZrO2 nanotubes, pure and doped with N P atoms, has been calculated by the linearized augmented cylindrical wave method. band structures densities states demonstrate that substitution nitrogen or phosphorus for a part oxygen atoms leads to decrease in optical gap from 4 1.95 1.9 eV, which makes such nanotubes candidate materials creation electrodes electrochemical photolysis water.
springer.com
sci-hub.se 参考文章(28)
Cristiana Di Valentin, Gianfranco Pacchioni, Hiroshi Onishi, Akihiko Kudo, Cr/Sb co-doped TiO2 from first principles calculations Chemical Physics Letters. ,vol. 469, pp. 166- 171 ,(2009) , 10.1016/J.CPLETT.2008.12.086
Meili Guo, Jiulin Du, First-principles study of electronic structures and optical properties of Cu, Ag, and Au-doped anatase TiO2 Physica B: Condensed Matter. ,vol. 407, pp. 1003- 1007 ,(2012) , 10.1016/J.PHYSB.2011.12.128
Pavel D'yachkov, Dmitry Makaev, Ab initio spin‐dependent band structures of carbon nanotubes International Journal of Quantum Chemistry. ,vol. 116, pp. 316- 324 ,(2016) , 10.1002/QUA.25030
Takahiro Mishima, Motohide Matsuda, Michihiro Miyake, Visible-light photocatalytic properties and electronic structure of Zr-based oxynitride, Zr2ON2, derived from nitridation of ZrO2 Applied Catalysis A-general. ,vol. 324, pp. 77- 82 ,(2007) , 10.1016/J.APCATA.2007.03.017
Shunya Inoue, Junichi Kashino, Akihiro Matsutani, Hideo Ohtsuki, Takahiro Miyashita, Fumio Koyama, Highly angular dependent high-contrast grating mirror and its application for transverse-mode control of VCSELs Japanese Journal of Applied Physics. ,vol. 53, pp. 090306- ,(2014) , 10.7567/JJAP.53.090306
Hou Xing-Gang, Liu An-Dong, Huang Mei-Dong, Liao Bin, Wu Xiao-Ling, First-Principles Band Calculations on Electronic Structures of Ag-Doped Rutile and Anatase TiO2 Chinese Physics Letters. ,vol. 26, pp. 077106- ,(2009) , 10.1088/0256-307X/26/7/077106
P. N. D’yachkov, D. Z. Kutlubaev, D. V. Makaev, Linear augmented cylindrical wave Green’s function method for electronic structure of nanotubes with substitutional impurities Physical Review B. ,vol. 82, pp. 035426- ,(2010) , 10.1103/PHYSREVB.82.035426
Yabi Wu, Predrag Lazic, Geoffroy Hautier, Kristin Persson, Gerbrand Ceder, None, First principles high throughput screening of oxynitrides for water-splitting photocatalysts Energy and Environmental Science. ,vol. 6, pp. 157- 168 ,(2013) , 10.1039/C2EE23482C
Yaqin Wang, Ruirui Zhang, Jianbao Li, Liangliang Li, Shiwei Lin, First-principles study on transition metal-doped anatase TiO2 Nanoscale Research Letters. ,vol. 9, pp. 46- 46 ,(2014) , 10.1186/1556-276X-9-46
Tsutomu Umebayashi, Tetsuya Yamaki, Hisayoshi Itoh, Keisuke Asai, Analysis of electronic structures of 3d transition metal-doped TiO2 based on band calculations Journal of Physics and Chemistry of Solids. ,vol. 63, pp. 1909- 1920 ,(2002) , 10.1016/S0022-3697(02)00177-4