INVESTIGATION OF OPTICAL AND ELECTRONIC PROPERTIES OF CUSBX2 (X=SE, S, TE) COMPOUNDS IN THE SURFACE STATE AT (001) DIRECTION USING DENSITY FUNCTIONAL THEORY

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SALEHI HAMDOLLAH; ZARE HASANABAD ROHOLLAH; AMIRI PEIMAN

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Journal: IRANIAN JOURNAL OF SURFACE SCIENCE AND ENGINEERING Year:2017 | Volume:13 | Issue:33 Page(s): 67-75

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Information Journal Paper

Title

INVESTIGATION OF OPTICAL AND ELECTRONIC PROPERTIES OF CUSBX2 (X=SE, S, TE) COMPOUNDS IN THE SURFACE STATE AT (001) DIRECTION USING DENSITY FUNCTIONAL THEORY

Author(s)

SALEHI HAMDOLLAH | ZARE HASANABAD ROHOLLAH | AMIRI PEIMAN | Issue Writer Certificate

Keywords

DENSITY FUNCTIONAL THEORYQ1

OPTICAL PROPERTIESQ2

CHALCHOGENIDQ2

DANGLING BONDSQ2

Abstract

Full Text [PDF 1218KB] In this paper, electronic and OPTICAL PROPERTIES of CHALCHOGENID CuSbX2 (X=Se, S, Te) compounds have been studied in the surface state at (001) direction. Calculations done using pseudo-potential method within the framework of DENSITY FUNCTIONAL THEORY (DFT) by using Quantum-Espresso software with the generalized gradient approximation (GGA). Band gap of CuSbX2 (X=Se, S) in the bulk state is 0.81 and 0.93 eV respectively but in the surface state these compounds are no band gap, which the surface DANGLING BONDS are covered the band gap. Calculations showed that the CuSbTe2 in the bulk and surface states is metal. The surface energy, work function, density of states and OPTICAL PROPERTIES in the surface state in the (001) direction are calculated with the three times of duplication layers and a 15 angstrom vacuum respectively. The experimental and theoretical results of these compound in the surface state are not available to comparison this calculation with them.

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APA: Copy

SALEHI, HAMDOLLAH, ZARE HASANABAD, ROHOLLAH, & AMIRI, PEIMAN. (2017). INVESTIGATION OF OPTICAL AND ELECTRONIC PROPERTIES OF CUSBX₂ (X=SE, S, TE) COMPOUNDS IN THE SURFACE STATE AT (001) DIRECTION USING DENSITY FUNCTIONAL THEORY. IRANIAN JOURNAL OF SURFACE SCIENCE AND ENGINEERING, 13(33 ), 67-75. SID. https://sid.ir/paper/120974/en

Vancouver: Copy

SALEHI HAMDOLLAH, ZARE HASANABAD ROHOLLAH, AMIRI PEIMAN. INVESTIGATION OF OPTICAL AND ELECTRONIC PROPERTIES OF CUSBX₂ (X=SE, S, TE) COMPOUNDS IN THE SURFACE STATE AT (001) DIRECTION USING DENSITY FUNCTIONAL THEORY. IRANIAN JOURNAL OF SURFACE SCIENCE AND ENGINEERING[Internet]. 2017;13(33 ):67-75. Available from: https://sid.ir/paper/120974/en

IEEE: Copy

HAMDOLLAH SALEHI, ROHOLLAH ZARE HASANABAD, and PEIMAN AMIRI, “INVESTIGATION OF OPTICAL AND ELECTRONIC PROPERTIES OF CUSBX₂ (X=SE, S, TE) COMPOUNDS IN THE SURFACE STATE AT (001) DIRECTION USING DENSITY FUNCTIONAL THEORY,” IRANIAN JOURNAL OF SURFACE SCIENCE AND ENGINEERING, vol. 13, no. 33 , pp. 67–75, 2017, [Online]. Available: https://sid.ir/paper/120974/en

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