Electron density of a lead halide
perovskite cluster in solution.
We’ve just published two new papers that offer a novel approach to predict the effectiveness of solubility of lead halide perovskites precursor complexes in solution. The theory behind using the Mayer Bond Order as a metric for predicting the effectiveness of the choice of cations, halides, additives and solvents was just published in Chemistry of Materials. Validating experiments were provided by our Princeton collaborations from Prof. Lynn Loo’s group.
Proof of the practical usefulness of using this metric was shown regarding the promise of THTO as a HOIP additive in a paper published in J. Mater. Chem. A. Check out our inside front cover image!
Artistic rendition of lead
halide perovskites nucleating and growing
Former graduate student, Dr. James Stevenson was first author on the Chem. Mater. Paper. Current student, Blaire Sorenson, was the computational lead on the J. Mater. Chem. A paper, which also credited the work of Blaire’s wonderful undergraduate protégée, Angela Harper from Wake Forest University. This work was led by our wonderful U. Va. experimental collaborators in Joshua Choi’s lab.
Clancy group post-doc, Dr. Binit Lukose, who mentored several group members (Cheng-Wei Lee, Jingyang Wang, Sai Vineeth Bobbili) has a new challenge. He is now working at Boston University in Prof. Enrico Bellotti’s group in Electrical and Computer Engineering. Good luck, Binit!
We are delighted to add six new members to the Clancy group for AY 2016-17. MS/PhD candidate Andrew Ruttinger is a BESc ChE graduate from the University of Western Ontario in Canada. He was a RISE/DAAD research intern at the Technical University of Kaiserslautern in Germany and an active member of the student council. Ms. Haili Jia is an MS student who is working with mentor Jingyang Wang to look at accelerated search algorithms for random III-V alloys.
We are delighted to add four sophomore chemical engineering students: Mr. Jason Liu, Ms. Jee Won Yang, Mr. Spencer Hong, and Ms. Mia Mishaan. Jason Liu is working with Mardochee Reveil on III-V materials, Jee Won is working with Henry Herbol on quantum dot simulations, Spencer Hong will be working with Blaire Sorenson on lead halide perovskites. In the spring, Mia Mishaan will begin a new project on organic electronic materials.
Jingyang Wang spent the summer of 2016 as a Materials Modeling intern at IBM’s Yorktown Heights NY facility. Under the tutelage of Drs. Pranita Kulkarni and Phil Oldiges, Jingyang used both ab initio and continuum modeling to study III-V materials.
Clancy group member, Mardochee Reveil, spent the summer of 2016 at Corning Inc. working with Corning scientists Adama Tandia, John Mauro, Jian Luo and Deenamma Vargheese to model the thermal poling of glasses using Molecular Dynamics simulation. This productive collaboration will result in two publications.
Tandia, M. Reveil, K. D. Vargheese J. Luo, J. C. Mauro P. Clancy, Modeling the Thermal Poling of Glasses Using Molecular Dynamics, J. Non-Cryst. Solids, to be submitted Nov. (2016)
MSE PhD student Henry Herbol was awarded one of Corning’s Glass Age Scholarships for AY 2016-17. The Scholarship is awarded to an outstanding PhD student, allowing them to work closely with Corning scientists on a glass science research project. Henry is working with Drs. Aravind Rammohan, Venkatesh Botu and Sushmit Goyal to create a new reactive force field suitable of capturing chemical reactions at glass interfaces. Henry worked at Corning from January to June in 2016.
Wake Forest University
Wake Forest University rising senior physicist, Angela Harper, spent a summer in the Clancy group as an NSF REU student in Cornell MRSEC program. Angela is a Goldwater Scholar for 2016-17. At Cornell, Angela worked with mentor, Blaire Sorenson, to investigate the reason behind THTO’s effectiveness as an additive in producing highly efficient solar cells. Angela is a co-author on our recent paper with the Choi group.
J. Foley, J. Girard, A. Z. Chen, M. R. Alpert, D. M. Smilgies, W. A. Saidi, B. Sorenson, A. Harper, P. Clancy and J. J. Choi, Controlling Nucleation, Growth, and Orientation of CH3NH3PbI3 Perovskite Thin Films with a Sulfoxide Additive, J. Mater. Chem. A, accepted Oct 18 (2016).
Yaset “Ace” Acevedo gave a compelling presentation that allowed him to pass his Admission to Candidacy exam with flying colors. His past work provided a multiscale modeling view of C60 growth on the organic semiconductor, pentacene. This was published in Langmuir in 2016.
Y. M. Acevedo, D. L. Koch and P. Clancy, Multiscale Simulation and Theoretical Description of Multilayer Heteroepitactic Growth of C60 on Pentacene, Langmuir, 32(12), 3045-3056 (2016)
Congratulations to Sai Vineeth Bobbili for defending his MS thesis today. A BS graduate of IIT Madras, Vineeth studied the conformational changes induced in semiconducting polymer, P3HT, in blends with the fullerene derivative, PCBM, as you shear the material. With Clancy group post-doc, Dr. Binit Lukose, Vineeth showed that side-chain rotation is responsible for flipping P3HT’s thiophene rings from trans to cis orientation. This creates disorder and lowers the electrical mobility of the material. Vineeth has now joined Penn. State University as a PhD candidate. This work was done in collaboration with Zhenan Bao’s group at Stanford.
B. Lukose, S. V. Bobbili and P. Clancy, Factors Affecting Tacticity and Aggregation of P3HT polymers in P3HT:PCBM blends submitted (2016)
Congratulations to Nikita Sengar for successfully defending her MS thesis today. Nikita tackled a challenging task to understand why a saddle-shaped contorted molecule called OBCB can selectively pick out certain carbon nanotube chiralities with great precision. She found an intriguingly subtle interaction between the nanotubes, the solvent and the side-chains on OBCB all play a role in c-OBCB’s very high selectivity for chirality. This was a fruitful collaboration with Princeton researchers Dr. Jia Gao and Professor Lynn Loo (Chem & Biol. Engr.). Nikita is now continuing her studies as a PhD student, following a 6-month internship at GlobalFoundries in Malta NY.
J. Gao, N. Sengar, Y. Wu, S. Jockusch, C. Nuckolls, P. Clancy and Y.-L. Loo, Contorted octabenzocircumbiphenyl shows diameter and chirality selectivity towards semiconducting single-walled carbon nanotubes, Chemistry of Materials, under revision (2016)