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

Result code in 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>
Alternative codes found
RIV/60076658:12520/14:43886653
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Thermoelectric Properties, Effective Mass, Chemical Bonding, and Optical Properties of 1,3,6-trimetylo-alloxazine: C13H12N4O2
Original language 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. Thermoele
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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