In April QuantumWise will be visiting the Republic of Korea. Meet us at the KECS, KCS, and KIM+ venues.
KECS: 6/4 - 8/4 (iccjeju in Jeju, Republic of Korea)
http://www.kecs.or.kr
Invited talk (7/4, 9:50~10:15, room#302)
Title: Effect of Sb Segregation on Conductance and Catalytic Activity at Pt/Sb-Doped SnO2 Interface for Pt-based fuel cell cathodes.
Abstract: Antimony-doped tin dioxide (ATO) is considered a promising support material for Pt-based fuel cell cathodes, displaying enhanced stability over carbon-based supports. In this work, the effect of Sb segregation on the conductance and catalytic activity at Pt/ATO interface was investigated through a combined computational and experimental study. It was found that Sb-dopant atoms prefer to segregate toward the ATO/Pt interface. The deposited Pt catalysts, interestingly, not only promote Sb segregation, but also suppress the occurrence of Sb3+ species, a charge carrier neutralizer at the interface. The conductivity of ATO was found to increase, to a magnitude close to that of activated carbon, with an increment of Sb concentration before reaching a saturation point around 10%, and then decrease, indicating that Sb enrichment at the ATO surface may not always favor an increment of the electric current. In addition, the calculation results show that the presence of Sb dopants in ATO has little effect on the catalytic activity of deposited threelayer Pt toward the oxygen reduction reaction, although subsequent alloying of Pt and Sb could lower the corresponding catalytic activity. These findings help to support future applications of ATO/Pt-based materials as possible cathodes for proton exchange membrane fuel cell applications with enhanced durability under practical applications.
KCS: 19/4 - 21/4 (KINTEX in Goyang, Republic of Korea)
https://new.kcsnet.or.kr/symposium
Oral presentation (20/4, 9:50~10:05, Room 402)
Title: Atomic-scale modelling of interfaces in semiconductors and solar cell devices.
Abstract: As electronic devices shrink in size to reach nanoscale dimensions, interfaces between different materials become increasingly important in defining the device characteristics. In this talk I will present first principles calculations of the electrical properties of interfaces, based on Non Equilibrium Greens Function calculations (NEGF) using the ATK software.
I will present calculations of the Schottky barrier at a Silicon-Silver interface, and calculate the dependence of the barrier on the doping and the applied bias. In another example, I will present calculations for the band offset between CZTS and CdS in a solar cell device and use the ab initio data in a multi-scale simulation of the solar cell efficiency.
KIM+: 25/4 - 28/4 (CECO in Changwon, Republic of Korea)
http://conf2017a.kim.or.kr/
Oral presentation (26/4, 11:10~11:25, Room 302)
Title: Atomic-scale modelling of interfaces in semiconductors and solar cell devices.
Booth #30
Abstract: As electronic devices shrink in size to reach nanoscale dimensions, interfaces between different materials become increasingly important in defining the device characteristics. In this talk I will present first principles calculations of the electrical properties of interfaces, based on Non Equilibrium Greens Function calculations (NEGF) using the ATK software.
I will present calculations of the Schottky barrier at a Silicon-Silver interface, and calculate the dependence of the barrier on the doping and the applied bias. In another example, I will present calculations for the band offset between CZTS and CdS in a solar cell device and use the ab initio data in a multi-scale simulation of the solar cell efficiency.
