Jayant’s paper on discovering novel pnictide semiconductors for photovoltaic applications, was published today in Physical Chemistry Chemical Physics. The work evaluates a set of 20 binary, ternary, and quaternary pnictide (i.e., nitride and phosphide) compositions, in terms of their band gap, 0 K thermodynamic stability, and point defect formation energies, which are relevant performance-determining metrics for potential use as photovoltaics. Importantly, our work identified three pnictide chemistries, namely, SrZn₂N₂, SrZn₂P₂, and CaZn₂P₂, to be promising candidates. The work was led by Prof. Sai Gautam Gopalakrishnan, and performed fully at Indian Institute of Science.

Dr. Sai Gautam Gopalakrishnan will deliver a physical, invited talk as part of the International Conference on Advanced Materials: Properties and Applications (ICAM) organized by Goa University (IEEE). The talk is scheduled to take place at the Chemistry Auditorium (Block E), Goa University. Sai will present the recent work done on screening cathode materials for Ca-batteries, at 12pm, Indian Standard Time, on February 21 (Monday). Do join the talk if you are around.

Biplab’s paper, with contributions from Debolina Deb of the group, on using a Niobium sodium superionic conductor (NaSICON) framework as an anode for Li- and Na-ion batteries, was published today in Journal of Materials Chemistry A. The study demonstrates electrochemically that an `empty’ Nb₂(PO₄)₃ framework can reversibly intercalate Li and Na ions, at 1.86 V and 1.46 V vs. the corresponding metallic states, respectively, resulting in possible use as an anode in Li-ion and Na-ion battery frameworks. We correlated the phase behavior and average voltage in Na-intercalation Nb₂(PO₄)₃. The work was led by Prof. Premkumar Senguttuvan of the New Chemistry Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, in collaboration with Prof. Sai Gautam Gopalakrishnan.

Debolina will be presenting her work, “Critical overview of polyanionic frameworks as positive electrodes for Na-ion batteries” as part of the 36^th Annual Student Symposium, organized by the Department of Materials Engineering, Indian Institute of Science. The talk will be physically held at the Lecture Theatre of the department from 11.05-11.25am, Indian Standard Time. Do join the talk if you are around.

The slides presented are available here.

January 2023 had two new undergraduate student entrants to the SAI MATerials group, Anirudh Natarajan (left in picture) from National Institute of Technology Tiruchirappalli, and Aqshat Seth (right) from Birla Institute of Technology and Science - Hyderabad Campus. The group wishes both the new members a productive stay.

Pubali’s paper, with contributions from Pawan’s computations, on the synthesis and demonstration of a new alluaudite-based cathode framework for Na-ion batteries, was published today in Materials Today Chemistry. The study was the first demonstration of electrochemical activity in Na_3.36Co_1.32(MoO₄)₃ alluaudite, which can exhibit a high voltage (~4 V vs. Na, 4.1 V vs. Li) due to the Co³⁺/Co²⁺ redox activity. Density functional theory-based voltage calculations were in alignment with the experimental measurements as well. The work was led by Prof. Prabeer Barpanda of Indian Institute of Science, in collaboration with Prof. Sai Gautam Gopalakrishnan and others.

We had a two day group retreat, on December 27 and December 28, which was broken by a group lunch on December 27. Some pictures from the lunch outing, which included some liquid nitrogen dishes as well. Hope other upcoming group outings are equally enjoyable as well.

The Department of Materials Engineering, Indian Institute of Science, on account of celebrating its 75^th year of existence, organized a Platinum Jubilee conference, titled “Perspectives in Materials Research”, from Dec 21-23, 2022.

Dr. Sai Gautam Gopalakrishnan is organizing the “Computational Materials Science and Engineering” symposium as part of the conference, with talks scheduled on all three days of the conference. Do attend the conference if around.

Dr. Sai Gautam Gopalakrishnan will deliver a physical, invited talk as part of the winter school on “Computational Modeling and Simulations of Materials for Energy and Environment” organized by the Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Bengaluru, India. The talk is scheduled to take place at the AMRL Auditorium in JNCASR. Sai will give a pedagogical talk on using computations and machine learning for designing materials with energy storage applications. The talk will be from 2pm, Indian Standard Time, on December 14 (Wednesday). If you are in JNCASR campus, do drop by.

You can find a copy of the slides presented here.

Dr. Sai Gautam Gopalakrishnan will deliver a physical, invited talk as part of the 6^th International Conference on Emerging Electronics (ICEE) organized by the Institute of Electrical and Electronics Engineers (IEEE). The talk is scheduled to take place at the Hilton and Hilton Garden Inn, Embassy Manyata Business Park, Bengaluru, India. Sai will present the recent work done on benchmarking migration barriers done recently in the group, at 4.45pm, Indian Standard Time, on December 12 (Monday), as part of Session No. 17 (titled “Photo-rechargeable and high-capacity batteries”). Do join the talk if you are around.

You can find a copy of the slides presented here.

Dr. Sai Gautam Gopalakrishnan will deliver a physical, invited talk as part of the quaterly lecture series organized by the Society for Shock Wave Research (SSWR) India chapter and the Institution of Mechanical Engineers (IMechE). The talk is scheduled to take place at the Auditorium in the Department of Aerospace Engineering, Indian Institute of Science. Sai will present his perspective on the usage of cloud computing for high-performance computing from an Indian perspective. The talk will be from 11.30am, Indian Standard Time, on December 3 (Saturday). Do listen in if you are around.

You can find a copy of the slides presented here.

Dereje’s paper, with contributions from Ankit Kumar as well, on evaluating the sodium superionic conductor (NaSICON) frameworks as Ca cathodes, was published today in Chemistry of Materials. The study evaluates the intercalation voltages, theoretical gravimetric capacities, 0 K thermodynamic stabilities, and Ca-migration barriers in silicate, phosphate, and sulfate NaSICON frameworks containing redox-active 3d transition metals. Importantly, our work identified three NaSICON chemistries, namely, Ca_xV₂(PO₄)₃, Ca_xMn₂(SO₄)₃, and Ca_xFe₂(SO₄)₃, to be promising Ca-cathode candidates. The work was led by Prof. Sai Gautam Gopalakrishnan, in collaboration with Prof. Piero Canepa of the National University of Singapore.

Dillip’s paper, with contributions from Tanmay Mohan Bhagwat of the group, on utilising defective zinc cobaltite (ZCO) as a bifunctional oxygen electrocatalyst, was published today in ACS Applied Energy Materials. The study demonstrates that ZCO can exhibit better electrocatalytic activity toward both oxygen reduction reaction and oxygen evolution reaction compared to prevalant standard, namely, Pt/C and IrO₂. We correlated the better performance of ZCO to the changes in the electronic structure induced by defect formation, as calculated using density functional theory. The work was led by Prof. Aninda Jiban Bhattacharyya of the Solid State Chemistry Unit, Indian Institute of Science, in collaboration with Prof. Sai Gautam Gopalakrishnan.

Arpita Paul joins the group as a Department of Science and Technology (DST)-Inspire Faculty Fellow. Before joining Indian Institute of Science, Arpita had post-doctoral stints at the Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR) and University of Minnesota. Arpita received her PhD from the Theoretical Sciences Unit of JNCASR. We wish Arpita a productive stay in the group and success in her future academic career.

Constantine’s minireview, with inputs from Rutvij Pankaj Kulkarni of the group, on improving MXene electrocatalysts was published today in Angewandte Chemie (Angew. Chem.). The work reviews multiple types of MXenes that are possible, their surface terminations and thermodynamic stability, besides commenting on discovering new MXenes and facilitating large-scale manufacture of such materials as electrocatalysts. The work was led by Dr. Denis Kuznetsov (Eidgenössische Technische Hochschule Zürich) and Prof. Rose Amal (University of New South Wales), in collaboration with Dr. Priyank V. Kumar (University of New South Wales), and Prof. Sai Gautam Gopalakrishnan.

Dr. Sai Gautam Gopalakrishnan will deliver a physical talk at the Department of Chemistry, Indian Institute of Technology, Bombay (IITB) on 20^th October, 2022, from 4-5pm. The talk will be in the Seminar room of the Department of Chemistry and will be hosted by Dr. Srinivasan Ramakrishnan. Sai Gautam will be presenting some of the latest battery research done by the group.

Do join the talk if you will be around in the vicinity.

October 2022 had three new Masters student entrants to the SAI MATerials group, including Hasna Sabreen (top left in picture), Arnab Pyne (top right), and Ankit Kumar Gupta (bottom). The group wishes all the new members a productive stay.

Dr. Sai Gautam Gopalakrishnan will deliver a physical, invited talk as part of the scientific conference organized by Shell.ai(Shell India) and the Jawaharlal Nehru Centre for Advanced Scientific Research(JNCASR). The conference is a confluence of academic and industry experts on materials challenges for sustainability, and is scheduled to take place at the Taj Bengaluru Airport, Bengaluru, India. Sai will present an overview of the computational and machine learning research done in the group, at 11.30am, Indian Standard Time, on September 23 (Friday). Do join the talk if you are around.

Some pictures from the conference and the talk.