Document Details

Document Type : Article In Journal 
Document Title :
A study on the electronic and charge transfer properties in tin phthalocyanine (SnPc) derivatives by density functional theory
A study on the electronic and charge transfer properties in tin phthalocyanine (SnPc) derivatives by density functional theory
 
Subject : Chemistry 
Document Language : English 
Abstract : The carrier transport properties of tin phthalocyanine (SnPc) derivatives have been investigated at DFT/B3LYP/(6-31G*, LANL2DZ) level. Contributions from the Boron and Nitrogen atoms are found to be predominant in the HOMOs. Moreover, the systems SnPcBN3, SnPcBN4 and SnPcBN5 have lower LUMO energy in comparison to SnPc. Introduction of BH (at position 1, 2 and 3) and NH (at position 4) onto the SnPc molecule induces the increase in both the vertical ionization potential (IPv) and vertical electronic affinity (EAv) for SnPcBN3, SnPcBN4, SnPcBN5 versus SnPc. These results indicate the increased injection barrier for hole and decreased injection barrier for electron transfer. On the other hand, both IPv and EAv for SnPcBN1, SnPcBN2 are decreased to SnPc revealing the decreased and increased injection barrier for hole and electron transport, respectively. It has been predicted that SnPcBN3, SnPcBN4, SnPcBN5 would be better electron transfer materials while SnPcBN1, SnPcBN2 behave as better hole transporter. 
ISSN : 2210271X 
Journal Name : Computational and Theoretical Chemistry 
Volume : 977 
Issue Number : 1 
Publishing Year : 1432 AH
2011 AD 
Article Type : Article 
Added Date : Monday, January 30, 2012 

Researchers

Researcher Name (Arabic)Researcher Name (English)Researcher TypeDr GradeEmail
Ahmad IrfanIrfan, Ahmad ResearcherDoctorateirfaahmad@gmail.com
Abdullah G Al-SehemiAl-Sehemi, Abdullah GResearcherDoctorateagmasq@gmail.com
عبدالله محمد عسيريAsiri, Abdullah MohamedResearcherDoctorateaasiri2@kau.edu.sa
Muhammad NadeemNadeem, Muhammad ResearcherDoctorate 
خالد أحمد العمريAlamry, Khalid AhmadResearcherDoctoratek_alamry@yahoo.com

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