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Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Controlling quantum interference in tetraphenyl-aza-BODIPYs
AU - Al-Jobory, A.A.
AU - Ismael, A.K.
PY - 2023/10/31
Y1 - 2023/10/31
N2 - This study presents systematic theoretical investigations employing an ab initio DFT approach combined with analysis of heuristic tight-binding models. We examine the effect of using conjugated and non-conjugated bridge on the electrical transport of tetraphenyl-aza-BODIPY derivatives. This work demonstrates that, substitution a conjugated bridging atom by non-conjugated one, causes the electrical conductance to switch from constructive quantum interference CQI to destructive DQI (on/off). This demonstration of switching behaviour means that if molecules with alternating structures (i.e., non-/conjugated), can be deposited on a metal surface, then they form a basis for enhancing the thermovoltage in nanoscale thermoelectric nanotechnology devices.
AB - This study presents systematic theoretical investigations employing an ab initio DFT approach combined with analysis of heuristic tight-binding models. We examine the effect of using conjugated and non-conjugated bridge on the electrical transport of tetraphenyl-aza-BODIPY derivatives. This work demonstrates that, substitution a conjugated bridging atom by non-conjugated one, causes the electrical conductance to switch from constructive quantum interference CQI to destructive DQI (on/off). This demonstration of switching behaviour means that if molecules with alternating structures (i.e., non-/conjugated), can be deposited on a metal surface, then they form a basis for enhancing the thermovoltage in nanoscale thermoelectric nanotechnology devices.
U2 - 10.1016/j.cap.2023.06.004
DO - 10.1016/j.cap.2023.06.004
M3 - Journal article
VL - 54
SP - 1
EP - 4
JO - Current Applied Physics
JF - Current Applied Physics
ER -