Electronic structure of 2H-SnSe2: ab initio modeling and comparison with experiment

Electronic structure of 2H-SnSe2: ab initio modeling and comparison with experiment

Energy band structure, total and local partial densities of states, spatial distribution of electronic density of 2H-SnSe2 have been calculated using the density functional theory method in LDA and LDA+U approximations both with and without consideration of spin-orbit interaction. From the band stru...

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Main Author: D.I. Bletskan
Format: Article
Language:English
Published: National Academy of Sciences of Ukraine. Institute of Semi conductor physics. 2016-04-01
Series:Semiconductor Physics, Quantum Electronics & Optoelectronics
Subjects:
tin diselenide
electronic structure
density of states
Online Access:http://journal-spqeo.org.ua/n1_2016/P098-108abstr.html
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spelling doaj-c0749dfea80b429d9eccecc0e28e34502020-11-25T02:50:33ZengNational Academy of Sciences of Ukraine. Institute of Semi conductor physics. Semiconductor Physics, Quantum Electronics & Optoelectronics 1560-80341605-65822016-04-011919810810.15407/spqeo19.01.098Electronic structure of 2H-SnSe2: ab initio modeling and comparison with experiment D.I. Bletskan0Uzhgorod National University, 54, Voloshin str., 88000 Uzhgorod, UkraineEnergy band structure, total and local partial densities of states, spatial distribution of electronic density of 2H-SnSe2 have been calculated using the density functional theory method in LDA and LDA+U approximations both with and without consideration of spin-orbit interaction. From the band structure calculation results, it follows that 2H-SnSe2 is an indirect-gap semiconductor. The calculated band structure is compared with the dispersion curves E(k) plotted using the known measurement results of angular dependent photoemission spectra. It has been observed the good agreement between theoretical and experimental dispersion curves. The calculated total and local partial densities of states have been compared with the known experimental data obtained using XPS, UPS, ARXPS, BIS methods. http://journal-spqeo.org.ua/n1_2016/P098-108abstr.htmltin diselenideelectronic structuredensity of states
collection DOAJ
language English
format Article
sources DOAJ
author D.I. Bletskan
spellingShingle D.I. Bletskan
Electronic structure of 2H-SnSe2: ab initio modeling and comparison with experiment
Semiconductor Physics, Quantum Electronics & Optoelectronics
tin diselenide
electronic structure
density of states
author_facet D.I. Bletskan
author_sort D.I. Bletskan
title Electronic structure of 2H-SnSe2: ab initio modeling and comparison with experiment
title_short Electronic structure of 2H-SnSe2: ab initio modeling and comparison with experiment
title_full Electronic structure of 2H-SnSe2: ab initio modeling and comparison with experiment
title_fullStr Electronic structure of 2H-SnSe2: ab initio modeling and comparison with experiment
title_full_unstemmed Electronic structure of 2H-SnSe2: ab initio modeling and comparison with experiment
title_sort electronic structure of 2h-snse2: ab initio modeling and comparison with experiment
publisher National Academy of Sciences of Ukraine. Institute of Semi conductor physics.
series Semiconductor Physics, Quantum Electronics & Optoelectronics
issn 1560-8034
1605-6582
publishDate 2016-04-01
description Energy band structure, total and local partial densities of states, spatial distribution of electronic density of 2H-SnSe2 have been calculated using the density functional theory method in LDA and LDA+U approximations both with and without consideration of spin-orbit interaction. From the band structure calculation results, it follows that 2H-SnSe2 is an indirect-gap semiconductor. The calculated band structure is compared with the dispersion curves E(k) plotted using the known measurement results of angular dependent photoemission spectra. It has been observed the good agreement between theoretical and experimental dispersion curves. The calculated total and local partial densities of states have been compared with the known experimental data obtained using XPS, UPS, ARXPS, BIS methods.
topic tin diselenide
electronic structure
density of states
url http://journal-spqeo.org.ua/n1_2016/P098-108abstr.html
work_keys_str_mv AT dibletskan electronicstructureof2hsnse2abinitiomodelingandcomparisonwithexperiment
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