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Paper Information

Journal:   IRANIAN JOURNAL OF SURFACE SCIENCE AND ENGINEERING   2017 , Volume 13 , Number 33 ; Page(s) 67 To 75.
 
Paper: 

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
 
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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.

 
Keyword(s): DENSITY FUNCTIONAL THEORY, OPTICAL PROPERTIES, CHALCHOGENID, DANGLING BONDS
 
 
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APA: Copy

SALEHI, H., & ZARE HASANABAD, R., & AMIRI, P. (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. https://www.sid.ir/en/journal/ViewPaper.aspx?id=573223



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. 2017 [cited 2021July31];13(33 ):67-75. Available from: https://www.sid.ir/en/journal/ViewPaper.aspx?id=573223



IEEE: Copy

SALEHI, H., ZARE HASANABAD, R., AMIRI, P., 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, [online] 13(33 ), pp.67-75. Available: https://www.sid.ir/en/journal/ViewPaper.aspx?id=573223.



 
 
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