Electronic structure of PbSnS₃ and PbGeS₃ semiconductor compounds with the mixed cation coordination

Electronic structure of PbSnS₃ and PbGeS₃ semiconductor compounds with the mixed cation coordination

The self-consistent band structure calculation of PbSnS₃ and PbGeS₃ ternary compounds with the mixed cation coordination was performed using the ab initio density functional theory method. It has been found that both compounds are indirect-gap semiconductors. The calculated band-gap widths are Egi =...

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Дата:2015
Автори: Bletskan, M.M., Bletskan, D.I., Kabatsii, V.M.
Формат: Стаття
Мова:English
Опубліковано: Інститут фізики напівпровідників імені В.Є. Лашкарьова НАН України 2015
Назва видання:Semiconductor Physics Quantum Electronics & Optoelectronics
Онлайн доступ:http://dspace.nbuv.gov.ua/handle/123456789/121155
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Назва журналу:Digital Library of Periodicals of National Academy of Sciences of Ukraine
Цитувати:Electronic structure of PbSnS₃ and PbGeS₃ semiconductor compounds with the mixed cation coordination / M.M. Bletskan, D.I. Bletskan, V.M. Kabatsii // Semiconductor Physics Quantum Electronics & Optoelectronics. — 2015. — Т. 18, № 1. — С. 12-19. — Бібліогр.: 24 назв. — англ.

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Digital Library of Periodicals of National Academy of Sciences of Ukraine
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spelling irk-123456789-1211552017-06-14T03:02:32Z Electronic structure of PbSnS₃ and PbGeS₃ semiconductor compounds with the mixed cation coordination Bletskan, M.M. Bletskan, D.I. Kabatsii, V.M. The self-consistent band structure calculation of PbSnS₃ and PbGeS₃ ternary compounds with the mixed cation coordination was performed using the ab initio density functional theory method. It has been found that both compounds are indirect-gap semiconductors. The calculated band-gap widths are Egi = 0.75 eV for PbSnS₃ and Egi = 1.96 eV for PbGeS₃. It was performed the analysis of partial contributions to the total density of electronic states, which allowed to identify the genetic nature of valence and conduction bands. The feature of the structure of occupied energy bands in these compounds is the presence of isolated quasi-core d-band of lead atoms and the contribution of Pb6s-states of lone-electron pair to the top of valence band as well as to the second occupied subband. The electron density maps in the different planes have been analyzed. They clearly demonstrate presence of covalent-ionic bond character within the infinite chains and ribbons with prevailing charge concentration on Ge–S, Sn–S, Pb–S bonds, and a weak van der Waals bond component with participation of lone-electron pair of lead between layers as well as ribbons. 2015 Article Electronic structure of PbSnS₃ and PbGeS₃ semiconductor compounds with the mixed cation coordination / M.M. Bletskan, D.I. Bletskan, V.M. Kabatsii // Semiconductor Physics Quantum Electronics & Optoelectronics. — 2015. — Т. 18, № 1. — С. 12-19. — Бібліогр.: 24 назв. — англ. 1560-8034 DOI: 10.15407/spqeo18.01.012 PACS 71.15.-m, 71.20.-b http://dspace.nbuv.gov.ua/handle/123456789/121155 en Semiconductor Physics Quantum Electronics & Optoelectronics Інститут фізики напівпровідників імені В.Є. Лашкарьова НАН України
institution Digital Library of Periodicals of National Academy of Sciences of Ukraine
collection DSpace DC
language English
description The self-consistent band structure calculation of PbSnS₃ and PbGeS₃ ternary compounds with the mixed cation coordination was performed using the ab initio density functional theory method. It has been found that both compounds are indirect-gap semiconductors. The calculated band-gap widths are Egi = 0.75 eV for PbSnS₃ and Egi = 1.96 eV for PbGeS₃. It was performed the analysis of partial contributions to the total density of electronic states, which allowed to identify the genetic nature of valence and conduction bands. The feature of the structure of occupied energy bands in these compounds is the presence of isolated quasi-core d-band of lead atoms and the contribution of Pb6s-states of lone-electron pair to the top of valence band as well as to the second occupied subband. The electron density maps in the different planes have been analyzed. They clearly demonstrate presence of covalent-ionic bond character within the infinite chains and ribbons with prevailing charge concentration on Ge–S, Sn–S, Pb–S bonds, and a weak van der Waals bond component with participation of lone-electron pair of lead between layers as well as ribbons.
format Article
author Bletskan, M.M.
Bletskan, D.I.
Kabatsii, V.M.
spellingShingle Bletskan, M.M.
Bletskan, D.I.
Kabatsii, V.M.
Electronic structure of PbSnS₃ and PbGeS₃ semiconductor compounds with the mixed cation coordination
Semiconductor Physics Quantum Electronics & Optoelectronics
author_facet Bletskan, M.M.
Bletskan, D.I.
Kabatsii, V.M.
author_sort Bletskan, M.M.
title Electronic structure of PbSnS₃ and PbGeS₃ semiconductor compounds with the mixed cation coordination
title_short Electronic structure of PbSnS₃ and PbGeS₃ semiconductor compounds with the mixed cation coordination
title_full Electronic structure of PbSnS₃ and PbGeS₃ semiconductor compounds with the mixed cation coordination
title_fullStr Electronic structure of PbSnS₃ and PbGeS₃ semiconductor compounds with the mixed cation coordination
title_full_unstemmed Electronic structure of PbSnS₃ and PbGeS₃ semiconductor compounds with the mixed cation coordination
title_sort electronic structure of pbsns₃ and pbges₃ semiconductor compounds with the mixed cation coordination
publisher Інститут фізики напівпровідників імені В.Є. Лашкарьова НАН України
publishDate 2015
url http://dspace.nbuv.gov.ua/handle/123456789/121155
citation_txt Electronic structure of PbSnS₃ and PbGeS₃ semiconductor compounds with the mixed cation coordination / M.M. Bletskan, D.I. Bletskan, V.M. Kabatsii // Semiconductor Physics Quantum Electronics & Optoelectronics. — 2015. — Т. 18, № 1. — С. 12-19. — Бібліогр.: 24 назв. — англ.
series Semiconductor Physics Quantum Electronics & Optoelectronics
work_keys_str_mv AT bletskanmm electronicstructureofpbsns3andpbges3semiconductorcompoundswiththemixedcationcoordination
AT bletskandi electronicstructureofpbsns3andpbges3semiconductorcompoundswiththemixedcationcoordination
AT kabatsiivm electronicstructureofpbsns3andpbges3semiconductorcompoundswiththemixedcationcoordination
first_indexed 2023-10-18T20:35:57Z
last_indexed 2023-10-18T20:35:57Z
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