1. Sourav Guha, Padmapriya K and Santanu Mahapatra, “Digital discovery of distorted-P1 molybdenum ditelluride and its significance in resistive switching”. Journal of Applied Physics, Vol. 139, pp. 094303, 2026.
2. Arkavo Hait and Santanu Mahapatra, “CUDA-METRO: Parallel Metropolis Monte Carlo for 2D Atomistic Spin Texture Simulation”. Journal of Open Source Software (JOSS), Vol. 10, pp. 7589, 2025.
3. Sirsha Guha, Sitangshu Bhattacharya and Santanu Mahapatra, “Exceptional Ballisticity in Monolayer BX (X= P, As, Sb) Transistors”. Journal of Applied Physics, Vol. 137, pp. 094302, 2025.
4. Sanchali Mitra and Santanu Mahapatra, “Atomistic description of conductive bridge formation in two-dimensional material based memristor”. npj 2D Materials and Applications, Nature Portfolio, 2024. [Nature Collection: Neuromorphic Computing Devices]
5. Vaishnavi Vishnubhotla, Santanu Mahapatra, and Sitangshu Bhattacharya, “Excitonic properties of clustered-P1 borophene”. Physical Review B, Vol. 108, pp. 245107, 2023.
6. Tejas Govind Indani, Kunal Narayan Chaudhury, Sirsha Guha and Santanu Mahapatra, “Physically constrained learning of MOS capacitor electrostatics”. Journal of Applied Physics, Vol. 134, pp. 184903, 2023. [TechXplore]
7. Arnab Kabiraj and Santanu Mahapatra, “Realizing unipolar and bipolar intrinsic skyrmions in MXenes from high-fidelity first-principles calculations”. npj Computational Materials, Nature Portfolio, Vol. 9, pp. 173, 2023.
8. Vaishnavi Vishnubhotla, Sanchali Mitra, and Santanu Mahapatra, “First-principles based study of 8-Pmmn Borophene and metal interface”. Journal of Applied Physics, Vol. 134, pp. 034301, 2023.
9. Sirsha Guha, Arnab Kabiraj and Santanu Mahapatra, “Discovery of clustered-P1 borophene and its application as the lightest high-performance transistor”. ACS Applied Materials & Interfaces, Vol. 15, pp. 3182, 2023. [Science X Dialog]
10. Sanchali Mitra and Santanu Mahapatra, “Insights to nonvolatile resistive switching in monolayer hexagonal boron nitride”. Journal of Applied Physics, Vol. 132, pp. 224302, 2022.
11. Arnab Kabiraj, Tripti Jain and Santanu Mahapatra, “Massive Monte Carlo simulations-guided interpretable learning of two-dimensional Curie temperature”. Patterns, Cell Press, Vol. 3, pp. 100625, 2022. [Cover Page December Issue] [Nanowerk Spotlights]
12. Sanchali Mitra and Santanu Mahapatra, “Schottky-Mott limit in graphene inserted 2D semiconductor-metal interfaces”. Journal of Applied Physics, Vol. 132, pp. 145301, 2022.
13. Sirsha Guha, Arnab Kabiraj and Santanu Mahapatra, “High-throughput design of functional-engineered MXene transistors with low-resistive contacts”. npj Computational Materials, Nature Portfolio, Vol. 8, pp. 202, 2022. [Nanowerk Spotlights] [Research Highlights in Nature India]
14. Shreeja Das, Arnab Kabiraj and Santanu Mahapatra, “Room temperature giant magnetoresistance in half-metallic Cr2C based two-dimensional tunnel junctions”. Nanoscale, 2022.
15. Vaishnavi Vishnubhotla, Arnab Kabiraj, Aninda J Bhattacharyya, and Santanu Mahapatra, “Global Minima Search for Sodium and Magnesium Adsorbed Polymorphic Borophene”. The Journal of Physical Chemistry C, 2022.
16. Arnab Kabiraj and Santanu Mahapatra, “High-throughput assessment of two-dimensional electrode materials for energy storage devices”. Cell Reports Physical Science, Vol. 3, pp. 100718, 2022. [Nanowerk Spotlights] [Research Highlights in Nature India] [Times of India]
17. Sanchali Mitra, Om Kesharwani and Santanu Mahapatra, “Ohmic to Schottky conversion in monolayer tellurene-metal interface via graphene insertion”. The Journal of Physical Chemistry C, Vol. 125, pp. 12975-12982, 2021.
18. Sanchali Mitra, Arnab Kabiraj and Santanu Mahapatra, “Theory of nonvolatile resistive switching in monolayer molybdenum disulfide with passive electrodes”. npj 2D Materials and Applications, Nature Portfolio, 2021. [First and second authors made equal contributions] [Nanowerk Spotlights] [Science X Dialog] [Research Highlights in Nature India] [Nature Collection: Neuromorphic Computing Devices]
19. Arnab Kabiraj, Aninda J Bhattacharyya, and Santanu Mahapatra, “Thermodynamic insights into polymorphism-driven lithium-ion storage in monoelemental 2D materials”. The Journal of Physical Chemistry Letters, Vol. 12, pp. 1220, 2021.
20. Biswapriyo Das and Santanu Mahapatra, “A predictive model for high-frequency operation of two-dimensional transistors from first-principles”. Journal of Applied Physics, Vol. 128, pp. 234502, 2020.

Patents

• R.Verma, S. Bhattacharya and S. Mahapatra, ” A graphene based thermoelectric generator”, Indian patent number 404071, 28th August 2022 .