Thermoelectric Properties, Effective Mass, Chemical Bonding, and Optical Properties of 1,3,6-trimetylo-alloxazine: C13H12N4O2

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F14%3A00216408" target="_blank" >RIV/68407700:21220/14:00216408 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60076658:12520/14:43886653

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Thermoelectric Properties, Effective Mass, Chemical Bonding, and Optical Properties of 1,3,6-trimetylo-alloxazine: C13H12N4O2

Popis výsledku v původním jazyce

The thermoelectric properties, electronic band structure, density of states, chemical bonding, optical properties, electrons and holes effective mass of 1,3,6-trimetylo-alloxazine are calculated by using the full potential linear augmented plane wave method, based on the density function theory. Result shows that 1,3,6-trimetylo-alloxazine is an indirect band gap semiconductor. The band gap for LDA, GGA, EVGGA and mBJ are 1.919, 1.984, 2.106, 2.335 eV respectively, the valence bands are mostly attributed to N-s/p, H-s, O-p and C-s electronic states, and the conduction bands are attributed to N-s/p and O-p electronic states. The electrical transport properties and types of carriers of 1,3,6-trimetylo-alloxazine are attributed to N-p and O-p electronic states near the Fermi level. From the electronic charge density nature, the covalency can be clearly seen in the bonds C?N and C?H. From the optical behavior we found that the reflectivity of the investigated compound is smaller. Thermoele

Název v anglickém jazyce

Thermoelectric Properties, Effective Mass, Chemical Bonding, and Optical Properties of 1,3,6-trimetylo-alloxazine: C13H12N4O2

Popis výsledku anglicky

The thermoelectric properties, electronic band structure, density of states, chemical bonding, optical properties, electrons and holes effective mass of 1,3,6-trimetylo-alloxazine are calculated by using the full potential linear augmented plane wave method, based on the density function theory. Result shows that 1,3,6-trimetylo-alloxazine is an indirect band gap semiconductor. The band gap for LDA, GGA, EVGGA and mBJ are 1.919, 1.984, 2.106, 2.335 eV respectively, the valence bands are mostly attributed to N-s/p, H-s, O-p and C-s electronic states, and the conduction bands are attributed to N-s/p and O-p electronic states. The electrical transport properties and types of carriers of 1,3,6-trimetylo-alloxazine are attributed to N-p and O-p electronic states near the Fermi level. From the electronic charge density nature, the covalency can be clearly seen in the bonds C?N and C?H. From the optical behavior we found that the reflectivity of the investigated compound is smaller. Thermoele

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

International Journal of Electrochemical Science

ISSN

1452-3981

e-ISSN

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Svazek periodika

9

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

RS - Srbská republika

Počet stran výsledku

18

Strana od-do

460-477

Kód UT WoS článku

000328931100040

EID výsledku v databázi Scopus

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