ASM 2019

Invited Talk (I43)

8/3/2019, 3:15 pm - 3:45 pm in LH 108


Swapan K Pati

 

Professor, Theoretical Sciences Unit

JNCASR, Jakkur Campus, Bangalore 560064

E-mail: pati[at]jncasr.ac.in & swapan.jnc[at]gmail.com

 

 

Brief Bio-sketch:

 

Swapan K Pati obtained his PhD from Solid State & Structural Chemistry at Indian Institute of Science, Bangalore followed by postdoctoral work at Dept of Physics[at]University of California, Davis, CA and Dept. of Chemistry[at]Northwestern University, Evanston. He joined Theoretical Sciences Unit in JNCASR in November 2000 as an Assistant Professor and in June 2009, he became the full Professor and currently he is the chairman of the same unit. His research interests include quantum many-body phenomena and quantum chemistry related problems to understand structure property relationships of a large classes of systems, ranging from simple molecules to advanced semiconductors and device materials for their application purposes.

 

Computational Modeling of Carrier Mobility, Electro-catalytic Water Oxidation Reaction and Thermoelectric Behaviors: A Few Examples

 

In recent years, many van der Waals solids, perovskites, spinels etc. exhibit many fold benefits for applications in a number of fields, namely, transparent substrates, field effect transistors, solar cells, thermoelectric materials, active surface for catalysis, rechargeable battery etc, to name a few. In fact, recent experimental advancements on the control over the surface structure of materials has enabled material scientists to tailor the material properties with improved reliability and functionality. We have derived relaxation time formulation from complete Boltzmann transport equation and obtained all the parameters from ab-initio density functional theory. Using this formalism, we have calculated charge carrier mobility values and important descriptors. A few cases, such as, trilayer phosphorene and bilayer MoS2 polytypes will be discussed [1]. We have also been working on Carbon dioxide reduction, Oxygen evolution and reduction reaction by finding stable, cheap and active catalytic surfaces. In this context, I shall discuss the oxygen evolution reaction (OER) on two systems (a) pure and metal doped cobalt oxides, Co3O4 and MxCo3−xO4 ,(M=Fe, Ni, Cu) surfaces in acidic media, where the substantial work has been targeted to understand the relation between structure, mechanism, and activity with lowest overpotential value of 0.41V [2] and (ii) Ca2Mn2O5 based double perovskites with A site substitution in alkaline media, where apart from finding low overpotential (0.14V), we have predicted a number of potential double perovskites through machine learning with linear scaling of simple parameters [3]. We also have worked out in detail the thermoelectric behaviour of SnTeSeS systems by co-doping with Ag and In and found the microscopic reason for thermoelectric efficiency to be 1.3 in the case of one of the composition of AgInSnTeSeS, collaborating with experimental group at JNCASR [4].If time permits, I shall also discuss developing anode material for Mg-ion rechargeable battery [5].

 

References (if any):

 

1.      S. Banerjee and S. K Pati, Nanoscale 6, 13430 (2014); Phys. Chem. Chem. Phys. 18, 16345(2016); S. Banerjee S. et al., Phys. Chem. Chem. Phys.19, 21282 (2017).

2.      P. Bothra and S. K Pati, ACS Energy Lett. 1, 858 (2016), Cat. Sc. & Tech. 6, 6389 (2016).

3.      N. Bothra, S. Rai and S. K. Pati, ACS Appl. Energy Mater. 1, 6312 (2018).

4.      S. Roychowdhury, R. Biswas, S. K Pati, K. Biswas, to be Submitted (2019)

5.      S. Banerjee and S. K Pati, Chem. Comm. 52, 8381 (2016).

Invited Speakers Program