Electronic Structure, Electronic Charge Density and Optical Properties of Organic -Inorganic Hybrid Semiconductor C2H6NTeZn.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43922003" target="_blank" >RIV/49777513:23640/14:43922003 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Electronic Structure, Electronic Charge Density and Optical Properties of Organic -Inorganic Hybrid Semiconductor C2H6NTeZn.

Popis výsledku v původním jazyce

The electronic structure, electronic charge density and optical properties of the organic-inorganic hybrid semiconductor C2H6NTeZn are premeditated by employing the full-potential density-functional technique. The band structure of our optimize crystal indicate semiconductor nature. For understanding the nature of chemical bonding in the investigated material, we calculate the electronic charge density in (110) and (010) crystallographic planes. From the density of states (DOS) study we emphasize that in the PDOS, the valence band maximum (VBM) is contributed strongly from the Zn-d state and a minor contribution from the hybridization of N-s and C-s states. The conduction band minimum is mainly formed from the Zn-s orbital while on the other hand smallcontribution from Te-p and Te-s states. Further more, we also have calculated the optical properties, to get a physical basis for latent application in optoelectronic devices.

Název v anglickém jazyce

Electronic Structure, Electronic Charge Density and Optical Properties of Organic -Inorganic Hybrid Semiconductor C2H6NTeZn.

Popis výsledku anglicky

The electronic structure, electronic charge density and optical properties of the organic-inorganic hybrid semiconductor C2H6NTeZn are premeditated by employing the full-potential density-functional technique. The band structure of our optimize crystal indicate semiconductor nature. For understanding the nature of chemical bonding in the investigated material, we calculate the electronic charge density in (110) and (010) crystallographic planes. From the density of states (DOS) study we emphasize that in the PDOS, the valence band maximum (VBM) is contributed strongly from the Zn-d state and a minor contribution from the hybridization of N-s and C-s states. The conduction band minimum is mainly formed from the Zn-s orbital while on the other hand smallcontribution from Te-p and Te-s states. Further more, we also have calculated the optical properties, to get a physical basis for latent application in optoelectronic devices.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BE - Teoretická fyzika

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centrum nových technologií a materiálů (CENTEM)</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

International Journal of Innovative Research in Science, Engineering and Technology

ISSN

2319-8753

e-ISSN

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Svazek periodika

3

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

IN - Indická republika

Počet stran výsledku

10

Strana od-do

9579-9588

Kód UT WoS článku

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EID výsledku v databázi Scopus

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