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Statements

Subject Item
n2:RIV%2F68407700%3A21220%2F14%3A00216408%21RIV15-MSM-21220___
rdf:type
skos:Concept n15:Vysledek
dcterms:description
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. Thermoelectric properties of semi conducting 1,3,6-trimetylo-alloxazine were also reported. 1,3,6-trimetylo-alloxazine compound is approximately large band gap semiconductor with a large p-type Seebeck coefficient. The thermoelectric figure of merit is small because of high electrical resistivity and thermal conductivity. 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. Thermoelectric properties of semi conducting 1,3,6-trimetylo-alloxazine were also reported. 1,3,6-trimetylo-alloxazine compound is approximately large band gap semiconductor with a large p-type Seebeck coefficient. The thermoelectric figure of merit is small because of high electrical resistivity and thermal conductivity.
dcterms:title
Thermoelectric Properties, Effective Mass, Chemical Bonding, and Optical Properties of 1,3,6-trimetylo-alloxazine: C13H12N4O2 Thermoelectric Properties, Effective Mass, Chemical Bonding, and Optical Properties of 1,3,6-trimetylo-alloxazine: C13H12N4O2
skos:prefLabel
Thermoelectric Properties, Effective Mass, Chemical Bonding, and Optical Properties of 1,3,6-trimetylo-alloxazine: C13H12N4O2 Thermoelectric Properties, Effective Mass, Chemical Bonding, and Optical Properties of 1,3,6-trimetylo-alloxazine: C13H12N4O2
skos:notation
RIV/68407700:21220/14:00216408!RIV15-MSM-21220___
n3:aktivita
n4:P n4:I n4:S
n3:aktivity
I, P(ED2.1.00/01.0024), S
n3:cisloPeriodika
9
n3:dodaniDat
n11:2015
n3:domaciTvurceVysledku
n18:7935943
n3:druhVysledku
n17:J
n3:duvernostUdaju
n16:S
n3:entitaPredkladatele
n13:predkladatel
n3:idSjednocenehoVysledku
50403
n3:idVysledku
RIV/68407700:21220/14:00216408
n3:jazykVysledku
n7:eng
n3:klicovaSlova
Organic compound; semiconductor; optical properties; thermoelectric
n3:klicoveSlovo
n6:thermoelectric n6:optical%20properties n6:Organic%20compound n6:semiconductor
n3:kodStatuVydavatele
RS - Srbská republika
n3:kontrolniKodProRIV
[2F95978EC2AA]
n3:nazevZdroje
International Journal of Electrochemical Science
n3:obor
n14:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
3
n3:projekt
n10:ED2.1.00%2F01.0024
n3:rokUplatneniVysledku
n11:2014
n3:svazekPeriodika
9
n3:tvurceVysledku
Chyský, Jan AL- JAARY, Ali Reshak Azam, S.
n3:wos
000328931100040
s:issn
1452-3981
s:numberOfPages
18
n8:organizacniJednotka
21220