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Density Functional Study of Benzoic Acid Derivatives Modified SnO2 (110) Surface

Published online by Cambridge University Press:  14 January 2014

Tegshjargal Khishigjargal  and
Kazuyoshi Ueda
Tegshjargal Khishigjargal*
Affiliation:
Department of Chemistry, Graduate School of Engineering, Yokohama National University 79-5 Tokiwadai, Hodogaya-ku, Yokohama, 240-8501, Japan
Kazuyoshi Ueda
Affiliation:
Department of Chemistry, Graduate School of Engineering, Yokohama National University 79-5 Tokiwadai, Hodogaya-ku, Yokohama, 240-8501, Japan
*
*Email: khishigjargal-tegshjargal-gx@ynu.ac.jp
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Abstract

Tin oxide is one of the popular metal oxide semiconductor used in solar cells, sensors, and catalysts. The surface modification by organic self assembled monolayer is one of the promising techniques to tune and to control the surface work function. In our study, we investigated the work function change of the SnO2 (110) surface which was modified with various benzoic acids derivatives using density functional theory (DFT). All calculations were carried out on Quantum Espresso program. Electron correlation and exchange parts were treated by local density (LDA), generalized gradient approximation (GGA) with Hubbard U term. To improve band structure calculation we used LDA+U method. The results of the calculation with LDA method indicated that the work functions of the pure and modified surface of SnO2 (110) with -C6H4-COOH molecule were calculated to be 7.40 eV and 6.18 eV, respectively. As the experimental value of work function of SnO2 (110) surface is about 7.74 eV, the results of the DFT calculation for pure SnO2 (110) surface modification by benzoic acid derivatives are in good agreement with the experimental.

Keywords

self-assemblysimulationtransparent conductor
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1633: Symposium R – Oxide Semiconductors , 2014 , pp. 69 - 74
Copyright
Copyright © Materials Research Society 2014 

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