Journal Publications

Visit my google scholar page for publication list. Write to prince.gollapalli@gmail.com if you want a pdf of the papers.

1. Accelerating defect predictions in semiconductors using graph neural networks
Md Habibur Rahman, Prince Gollapalli, Panayotis Manganaris, Satyesh Kumar Yadav, Ghanshyam Pilania, Brian DeCost, Kamal Choudhary, Arun Mannodi-Kanakkithodi
APL Machine Learning | Vol. 2 | Mar 2024, 016122 | Link


• We chose several combinations of II-VI, III-V, IV-IV semiconductors and trained ~15,000 data points using artificial neural network model to predict defect formation energies

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2. Role of electronic binding energy on the stability of B, C, N, and O in Fe
P.S.V.R.A. Kishor, Prince Gollapalli, Debolina Misra, Prajeet Oza, Satyesh Kumar Yadav
Physica B: Condensed Matter | Vol. 668 | Nov 2023, 415264 | Link


• Decoupled mechanical (distortion) and chemical (electronic binding) energies due to the introduction of solute atoms like B, C, N, and O in Fe. Showed that distortion energy alone does not indicate the preference of solute atoms for a site in bulk.

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3. Predicting formation of chemically graded metal/ceramic interfaces
Prince Gollapalli, PSVRA Kishor, and Satyesh Kumar Yadav
Computational Materials Science | Vol. 224 | May 2023, 112155 | Link


• Considered 300 metal/ceramic systems: a combination of 10 metals (M=Ti, Zr, Hf, V, Nb, Ta, Mg, Al, Cr, and Fe) and corresponding 30 ceramics M_aX_b (X=C, N, and O). And assessed the driving force to form a graded interface by calculating vacancy and interstitial formation energies of anions in ceramics and metals, respectively using DFT.

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4. Atomically Chemically Graded Ti/TiN Interface
Prince Gollapalli, J Varalakshmi, PSVRA Kishor, Prajeet Oza, and Satyesh Kumar Yadav
Applied Surface Science | Vol. 597 | Sep 2022, 153637 | Link


• Showed atomically graded Ti/TiN interface is theromodynamically more favorable over a sharp interface. A gradual variation in lattice constants and mechanical properties were shown across the interface.

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5. Annealing-induced changes in optoelectronic properties of sputtered copper oxide films
Aarju Mathew Koshy, A. Sudha, Prince Gollapalli, Satyesh Kumar Yadav, and Parasuraman Swaminathan
Journal of Materials Science: Materials in Electronics | Vol. 33 | May 2022, 13539 | Link


• Provided insights into the growth mehanism of CuO out of Cu₂O.

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6. A Computational study on boron dipyromethene ancillary acceptor-based dyes for dye-sensitized solar cells
Ganapathi Rao Kandregula, Sudip Mandal, Gollapalli Prince, Satyesh Kumar Yadav, and Kothandaraman Ramanujam
New Journal of Chemistry | Vol. 44 | Feb 2020, 4877 | Link


• Assessed best performing dye out the considered four dyes, when adsorbed on TiO₂ surface.

Workshops

1. Winter School on Integrated Computational Materials Engineering, Indian Institute of Technology Gandhinagar, India, Dec 5-10, 2022.


2. Materials Project Workshop on computational materials design and discovery (virtual), Berkeley, California, July 28-30, 2020.


3. Atomistic Simulations of Materials, one-week hands-on course on classical molecular dynamics, Indian Institute of Technology Delhi, India, Dec 23-27, 2019.

Conferences

1. Gordon Research Conference on Computational Materials Science and Engineering, Jul 31-Aug 5, 2022, Maine, US.
   Poster presentation on "Chemically Graded Metal/Ceramic Interface - A High Throughput DFT Study"


2. 2021 Virtual MRS Spring Meeting, April 17 - 23, 2021
   Oral presentation on "Chemically Graded Metal/Ceramic Interface - A High Throughput DFT Study"


3. 20^th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods, Feb 23-25, 2020 (virtual)
   Poster presentation on "Chemically Graded Metal/Ceramic Interface - A High Throughput DFT Study"


4. 26^th International Symposium on Metastable, Amorphous and Nanostructured Materials (ISMANAM-2019), July 8-12, 2019, Chennai, India
   Poster presentation on "On the Origin of Chemically Graded Metal-Ceramic Interface"