National Taiwan University · Academia Sinica · IIT Jodhpur
First-principles simulations and quantum transport for next-generation semiconductor devices — DFT electronic structure, electron–phonon coupling, and NEGF modeling of 2D TMD transistors.
Recent publications, awards, and conference activity.
2026
Two manuscripts under review/submitted: anisotropic hot-carrier relaxation in TiN thin films (Surfaces and Interfaces; preprint on arXiv) and semiconductor-to-half-metal tuning in BA2PbBr4 (Surfaces and Interfaces).
Oct 2025
Presented poster P-196 at the 26th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN-26), Tsukuba, Japan.
2025
Received the Best Paper Award from the Center for Theoretical Physics, National Taiwan University.
2025
Two papers published in Nano Energy on perovskite quantum-dot inks and Li+ transport in solid-state battery electrolytes.
Jan 2025
Presented at the Taiwan Physical Society Annual Meeting, National Sun Yat-sen University, Kaohsiung.
What I work on
Research Interests
Bridging atomistic first-principles physics with device-relevant transport behavior.
TCAD-Oriented Device Physics
Linking atomistic, first-principles properties to device-level metrics.
Focus: transport, carrier lifetime, and mobility trends for device modeling
Quantum Transport for Nanoscale FETs
NEGF-based modeling of nanoscale transistor channels and scaling behavior.
Tools: NanoDCAL — I–V characteristics and transmission spectra
2D Semiconductors (TMDs)
Channel physics, band alignment, and transport-limiting mechanisms.
Application: next-generation 2D TMD transistors
Electronic Structure & Electron–Phonon Coupling
DFT electronic structure with EPC-driven scattering rates and lifetimes.
An open-source tool that lets non-coding experimentalists analyze and visualize solar-cell measurement data without writing code — built for fast, reproducible figures.
Peer-reviewed articles and manuscripts in progress. Filter by year below.
2025
6.
Probing Interfacial Chemistry of Functionalized Ceramic Nanoparticles to Optimize Li+ Pathways in Polymer Electrolytes for Solid-State Lithium Metal Batteries
P. Srivastva, B. Bazri, Y.-T. Hung, Hemant Verma, et al.
@article{srivastva2025probing,
title = {Probing Interfacial Chemistry of Functionalized Ceramic Nanoparticles to Optimize Li+ Pathways in Polymer Electrolytes for Solid-State Lithium Metal Batteries},
author = {Srivastva, P. and Bazri, B. and Hung, Y.-T. and Verma, Hemant and others},
journal = {Nano Energy},
volume = {146},
pages = {111559},
year = {2025},
doi = {10.1016/j.nanoen.2025.111559}
}
5.
High-Efficiency and Ultrastable Solvent-Free Curable Perovskite Quantum Dot Inks for MicroLED and LED Backlighting Applications
L. T. Ngo, Y.-T. Huang, C.-C. Chang, Hemant Verma, et al.
@article{ngo2025high,
title = {High-Efficiency and Ultrastable Solvent-Free Curable Perovskite Quantum Dot Inks for MicroLED and LED Backlighting Applications},
author = {Ngo, L. T. and Huang, Y.-T. and Chang, C.-C. and Verma, Hemant and others},
journal = {Nano Energy},
volume = {142},
pages = {111230},
year = {2025},
doi = {10.1016/j.nanoen.2025.111230}
}
4.
Design and Simulation of Perovskite Solar Cells: A Numerical Approach Towards Device Structure Optimization
C. Guru Santosh, Hemant Verma, S. S. Singh, T. G. Kanakadas, S. B. Lekshmi, A. Mohapatra, M. L. Meena
In National Conference on Climate Resilience and Environmentally Sustainable Technologies2025, 133–142. Link ↗
@incollection{santosh2025design,
title = {Design and Simulation of Perovskite Solar Cells: A Numerical Approach Towards Device Structure Optimization},
author = {Guru Santosh, C. and Verma, Hemant and Singh, S. S. and Kanakadas, T. G. and Lekshmi, S. B. and Mohapatra, A. and Meena, M. L.},
booktitle = {National Conference on Climate Resilience and Environmentally Sustainable Technologies},
pages = {133--142},
year = {2025},
doi = {10.1007/978-981-95-3218-6_11}
}
2024
3.
Hybrid-Protected Perovskite Quantum Dot Films with Ultra-High Efficiency and Stability for LED Backlighting
ACS Applied Materials & Interfaces2024, 16 (48), 66262–66272. DOI ↗
@article{ngo2024hybrid,
title = {Hybrid-Protected Perovskite Quantum Dot Films with Ultra-High Efficiency and Stability for LED Backlighting},
author = {Ngo, Loan Thi and Huang, Wen-Tse and Verma, Hemant and Lin, Yen-Huei and Liang, Ling-Wei and Fang, Chia-Te and Chang, Jia-Cheng and Chu, Wen-Chung and Su, Chaochin and Kaun, Chao-Cheng and Liu, Ru-Shi},
journal = {ACS Applied Materials \& Interfaces},
volume = {16},
number = {48},
pages = {66262--66272},
year = {2024},
doi = {10.1021/acsami.4c15012}
}
2.
Cascaded-Type Band Alignment of a WBG Perovskite/NBG Perovskite for Heterostructure Solar Cells
Anjali Thakran, Anisha Mohapatra, Hemant Verma, Mario Hofmann, Zeeshan Alam Ansari, Chintam Hanmandlu, Chung Hsin Lu, and Chih Wei Chu*
ACS Applied Energy Materials2024, 7 (8), 3039–3048. DOI ↗
@article{thakran2024cascaded,
title = {Cascaded-Type Band Alignment of a WBG Perovskite/NBG Perovskite for Heterostructure Solar Cells},
author = {Thakran, Anjali and Mohapatra, Anisha and Verma, Hemant and Hofmann, Mario and Ansari, Zeeshan Alam and Hanmandlu, Chintam and Lu, Chung Hsin and Chu, Chih Wei},
journal = {ACS Applied Energy Materials},
volume = {7},
number = {8},
pages = {3039--3048},
year = {2024},
doi = {10.1021/acsaem.3c02258}
}
2021
1.
Enhanced Photocatalytic Activity in Strain Engineered Janus WSSe Monolayers
Journal of Electronic Materials2021, 50, 7230–7239. DOI ↗
@article{verma2021enhanced,
title = {Enhanced Photocatalytic Activity in Strain Engineered Janus WSSe Monolayers},
author = {Verma, Hemant and Kale, Abhijeet J. and Prakash, Chandra and Harb, Moussab and Dixit, Ambesh},
journal = {Journal of Electronic Materials},
volume = {50},
pages = {7230--7239},
year = {2021},
doi = {10.1007/s11664-021-09215-w}
}
Manuscripts Under Review / Submitted
Anisotropic Hot Carrier Relaxation Mediated by Electron–Phonon Scattering in TiN Thin Films
Hemant Verma, T.-Y. Peng, et al.
Under review in Surfaces and Interfaces (2026). Preprint: arXiv:2607.11237 ↗
Electronic and Optical Responses in BA2PbBr4: From Semiconductor to Half-Metal via 3d Transition-Metal Doping
Hemant Verma, S.-C. Huang, C.-C. Kaun*
Under review in Surfaces and Interfaces (2026).
* Corresponding author
Background
Curriculum Vitae
Education, research experience, skills, and recognitions.
Computational semiconductor physicist focused on first-principles simulations and transport physics for TCAD applications, with academic training from IIT Jodhpur (M.Sc. Physics) and National Taiwan University (Ph.D. Physics), Taiwan. Experienced in DFT-based electronic structure, EPC-driven lifetimes, and translating atomistic results into device-relevant parameters (mobility trends, relaxation, band alignment). Skilled in HPC simulations and Python automation. Currently developing NEGF (NanoDCAL) quantum transport workflows for 2D TMD transistor I–V and transmission analysis.
Education
Ph.D. in Physics
National Taiwan University, Taiwan
Taiwan International Graduate Program (TIGP) – Computational Materials Science · CGPA: 3.94/4.3
2021–Present
M.Sc. in Physics
Indian Institute of Technology (IIT) Jodhpur, India
CGPA: 8.19/10
2019–2021
B.Sc. in PCM
University of Rajasthan, India
2016–2019
Research Experience
Ph.D. Researcher – Electronic Structure, EPC & Transport Modeling
Research Center for Applied Sciences (RCAS), Academia Sinica
2021–Present
Performed large-scale DFT simulations (VASP, Quantum ESPRESSO, JDFTx) to characterize electronic structure and carrier behavior in TiN and NbN (thin-film and orientation-dependent trends).
Computed electron–phonon coupling (Wannier90 + EPW) to extract scattering rates and carrier lifetimes, enabling physics-based interpretation of mobility-limiting mechanisms.
Modeled anisotropic carrier transport using Boltzmann transport formalisms; linked crystallographic orientation to transport/relaxation pathways.
Built automated Python post-processing pipelines for band/DOS analysis, EPC-derived lifetime statistics, and optical property visualization.
Quantified temperature-dependent scattering rates and lifetimes; analyzed anisotropy versus crystal orientation for thin-film transport interpretation.
3d TM-doped 2D Perovskite
Quantified optoelectronic property tuning via 3d transition-metal doping and identified a semiconductor-to-half-metal transition.
Thermal stress & deformation analysis of silicon chips in epoxy encapsulation
Analyzed thermomechanical stress, deformation behavior, and reliability implications in epoxy-encapsulated silicon chip structures.
SolarXPlot – open-source software
Developed an open-source solar cell data analysis and plotting tool for non-coding experts. Project link ↗
NEGF-based transistor modeling in 2D TMDs (NanoDCAL)
Initiated a quantum transport workflow for nanoscale FET channels; analyzed transport signatures for device-relevant performance trends.
Licensed/experienced user of XPS, UPS, SEM, AFM, UV-Vis and photoluminescence spectroscopy; thin-film deposition (ALD, PVD, spin/spray/dip/blade coating) and perovskite device fabrication in glovebox environments.
Honors & Awards
Best Paper Award
Center for Theoretical Physics, National Taiwan University
2025
TIGP Fellowship
Taiwan International Graduate Program, Academia Sinica
2021–Present
Rajiv Gandhi Academic Scholarship
Government of India
2023
INSPIRE Scholarship
Top 1% in HSC Board examinations
2016
Conferences, Summer Schools & Workshops
26th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN-26)
Tsukuba International Congress Center, Japan
Poster P-196: "Orientation-Dependent Hot Carrier Relaxation in TiN Thin Films Facilitated by Electron–Phonon Scattering" · Financial support: NCTS
Oct 2025
Taiwan Physical Society Annual Meeting
National Sun Yat-sen University, Kaohsiung, Taiwan
Poster: "Impact of Crystal Orientation on Hot Carrier Lifetimes in Titanium Nitride" · Financial support: Academia Sinica
Jan 2025
Summer School on First-Principles Computational Materials – Advanced Level
National Tsing Hua University (NTHU), Hsinchu, Taiwan
Financial support: NCTS
2024
22nd Workshop on First-Principles Computational Materials Physics
Courses I teach and the resources I build for students.
Quantum Mechanics I — Fall 2025
Phys8067 · 114-1 · TIGP, Academia Sinica
Course hub for the Fall 2025 offering of introductory graduate quantum mechanics (TIGP) that I supported as teaching assistant — syllabus and weekly topics, homework, lecture notes, reference books, and a student results portal. Kept online as a reference for anyone who wants to revisit the material.
