PhD Researcher · Computational Materials Science

Manasa G.
Basavarajappa

I work at the intersection of condensed matter theory and materials design — using first-principles DFT to unravel the electronic, optical, and vibrational behaviour of perovskites and van der Waals heterostructures under pressure, strain, and external fields. My goal: accelerating the discovery of materials for next-generation photovoltaics and optoelectronics.

DFT & AIMD Perovskites Phonon Dynamics vdW Heterostructures VASP · QE · Phonopy MATES Lab · HRI
manasagb@hri.res.in HRI, Prayagraj, India
11
Publications
4+
Years PhD
9
Conferences
2
Invited Reviews
01

Research Interests

Density Functional Theory (DFT) & Ab-initio MD
Oxide double perovskites under pressure & phase transitions
Electronic structure: band gaps, DOS, effective masses, alignment
Phonons, lattice dynamics, octahedral distortions, soft modes
Optical properties, SLME, excitons, optoelectronic materials
Hybrid organic–inorganic halide perovskites
MXenes & perovskite/MXene vdW heterostructures
Defect physics & carrier dynamics in photovoltaics
02

Publications

11
Local Symmetry Driven Octahedral Distortions, Phonon Mode Softening and Band Inversion in Pressure Tuned Oxide Double Perovskite
Manasa G. Basavarajappa, A. Sarangi, S. Chakraborty
Under Revision
10
Effect of Temperature and Electric Field on Interfacial Charge Transfer and Band Edge Alignment in MXene–Halide Perovskite Heterostructure
A. Sarangi, Manasa G. Basavarajappa, S. Chakraborty
Phys. Rev. B, 112, 235306 2025
9
Thermally-Induced Reversible Fluorochromism by Self-Trapped Excitonic Emission in a Two-Dimensional Hybrid Copper(I)-Halide Single Crystal
A. Dev, Manasa G. Basavarajappa, S. Deshpande, et al.
Chem. Mater., 36, 5912 2024
8
Zero-dimensional Tin Halide Perovskite with Long Charge Carrier Lifetime and Anisotropic Photoconductivity for Selective Deep-UV Photodetection
A. Ajayakumar, C. Muthu, Manasa G. Basavarajappa, et al.
Adv. Funct. Mater., 34, 2304899 2024
7
Tuning Optoelectronic Properties of KBaTeBiO₆ Double Perovskite Through Cationic Interplay
Manasa G. Basavarajappa, S. Chakraborty
ACS Appl. Opt. Mater., 2, 254–261 2024
6
Rationalization of Double Perovskite Oxides as Energy Materials: A Theoretical Insight from Electronic and Optical Properties
Manasa G. Basavarajappa, S. Chakraborty
ACS Materials Au, 2, 655–664 2022 Invited Review
5
Tuning Composition Space in Lead-Free Divalent and Tetravalent Halide Perovskites
A. Sarangi, Manasa G. Basavarajappa, S. Chakraborty
Emergent Materials, 5, 1021–1032 2022
4
Evolution of Hybrid Organic–Inorganic Perovskite Materials under External Pressure
Manasa G. Basavarajappa, M. K. Nazeeruddin, S. Chakraborty
Appl. Phys. Rev., 8, 014109 2021 Editor's Choice
3
Self-Assembled Organic Cations Assisted Band-Edge Tailoring in Bismuth-based Perovskites
J. Pious, Manasa G. Basavarajappa, et al.
J. Phys. Chem. Lett., 12, 5758–5764 2021
2
Anisotropic Photoconductivity and Long-Lived Charge Carriers in Bismuth-Based One-Dimensional Perovskite
J. K. Pious, Manasa G. Basavarajappa, et al.
J. Phys. Chem. Lett., 11, 6757–6762 2020
1
Solid-state synthesis of stable and color tunable cesium lead halide perovskite nanocrystals and the mechanism of high-performance photodetection in a monolayer MoS₂/CsPbBr₃ vertical heterojunction
J. Ghosh, L. P. L. Mawlong, Manasa G. B., et al.
J. Mater. Chem. C, 8, 8917–8934 2020
03

Ongoing Research

Local Symmetry Driven Octahedral Distortions, Phonon Mode Softening and Band Inversion in Pressure Tuned Oxide Double Perovskites
Finite-Temperature Lattice Dynamics and Carrier Relaxation in Double Oxide Perovskite
Effect of Substitution on Electronic Structure and Defect Tolerance in Hybrid Bromide Perovskites
04

Education & Experience

May 2021 — Present
PhD in Physics
MATES Lab, Harish-Chandra Research Institute (HRI), Prayagraj

Thesis: Theoretical Insight on Pressure Driven Electronic and Optical Properties in Emerging Perovskites

Supervisor: Dr. Sudip Chakraborty

2019 — 2020
Junior Research Fellow
Indian Institute of Technology Indore
Research on halide perovskite materials — color-tunable CsPbX₃ nanocrystals, MoS₂/CsPbBr₃ heterojunctions, and lead-free 1D perovskites with anisotropic photoconductivity.
Jun 2015 — May 2017
Master of Science in Physics
University of Mysore, Karnataka
GPA 8.066 / 10 · Distinction
Jun 2012 — May 2015
Bachelor of Science
JSS College for Women, University of Mysore
Physics, Mathematics & Computer Science 81.25% · Distinction
05

Technical Skills

Electronic Structure
DFT Band Structure DOS Optical Properties Phonons AIMD
Software Packages
VASP Quantum ESPRESSO Phonopy Wannier90
Programming
Python Fortran C C++ Bash
Data & Tools
NumPy Matplotlib Pandas Machine Learning Gnuplot Jupyter
06

Talks & Conferences

ACS Spring 2026
Interplay of Dynamic Defects and Ultrafast Carrier Dynamics in Lead-Free Double Perovskites Toward Stable, High-Performance Photovoltaics
Oral
Mar 2026
Atlanta, GA, USA
APS Global Physics Summit 2026
Interplay of Dynamic Defects and Ultrafast Carrier Dynamics in Lead-Free Double Perovskites Toward Stable, High-Performance Photovoltaics
Oral (Virtual)
Mar 2026
Denver, CO, USA
Nanomaterials & Molecules: From Spectroscopy to Bioimaging
Interplay of Dynamic Defects and Ultrafast Carrier Dynamics in Lead-Free Double Perovskites
Poster
Feb 2026
IISER-K, Kolkata
MRM2023 / IUMRS-ICA2023
Pressure Driven Oscillating Bandgap Variation in KBaTeSbO₆: Towards Transparent Solar Cell
Poster CSIR Foreign Travel Grant
Dec 2023
Kyoto, Japan
CARE 2023 – Renewable Energy
Pressure Driven Structural and Optical Properties Study in Double Oxide Perovskites
Poster
Feb 2023
HRI, Prayagraj
EESTER 2023
Pressure Driven Structural and Optical Properties Study in Double Oxide Perovskites
Poster
Jan 2023
SRM + IIT Madras
07

Teaching

Indep. 2024
Classical Mechanics — M.Sc. I Sem (Tutorial)
HRI, Prayagraj
Autumn 2020
Modern Physics: Semiconductor, Wave Optics & Lasers — B.Tech I Sem (Tutorial)
IIT Indore
Spring 2020
Electrostatics, Magnetostatics & Electrodynamics — B.Tech II Sem (Tutorial)
IIT Indore
Autumn 2019
Magnetostatics — B.Tech I Sem (Tutorial)
IIT Indore
08

Contact

Get in touch

MATES Lab, HRI, Chhatnag Road, Jhunsi, Prayagraj — 211019, India

Languages

English — Professional
Hindi — Fluent
Kannada — Native

Supervisor

Dr. Sudip Chakraborty Principal Investigator, MATES Lab, HRI sudipchakraborty@hri.res.in