About

Professor Rakesh Agrawal leads a research group at Purdue University's Davidson School of Chemical Engineering, focusing on solar energy, energy systems, and separations. His work prominently features the development and synthesis of chalcogenide perovskites and related materials for applications in inorganic thin film photovoltaics. The group has made significant contributions to the understanding and fabrication of BaZrS3 and other BaMS3 (M=Ti, Zr, Hf) materials, advancing the field of earth-abundant, functional materials for solar energy conversion. Professor Agrawal's research integrates experimental and modeling approaches to optimize energy-efficient processes and materials, as evidenced by his involvement in publications and patents related to solar energy systems and separations. He has been recognized for his mentorship and scholarly achievements, including receiving the CISTAR Outstanding Faculty Mentor Award in 2025. His collaborative work spans international partnerships and interdisciplinary studies, contributing to advancements in photovoltaic materials, energy systems modeling, and sustainable chemical engineering solutions.

Research topics

• Computer Science
• Engineering
• Mathematics
• Knowledge management
• Machine Learning
• Sociology
• Psychology
• Social Science
• Political Science
• Materials science
• Social psychology
• Artificial Intelligence
• Statistics
• Nuclear engineering
• Optoelectronics
• Public relations
• Physics
• World Wide Web
• Nanotechnology
• Metallurgy
• Composite material
• Organic chemistry
• Data science
• Electrical engineering

Selected publications

• Amine─CS ₂ Chemistry: A Near Universal Alkahest for Inorganic Precursor Solutions

  ChemistrySelect · 2026-04-01

  articleOpen accessSenior author

  ABSTRACT Solution processing is widely utilized for synthesizing chalcogenide semiconductors, which have found applications in various fields. Although numerous solution chemistries have been developed over the years, no single chemistry has demonstrated the ability to dissolve metal precursors from across the entire periodic table. Furthermore, unavailability of dissolved metal precursors directly limits the ability to synthesize chalcogenide films and nanoparticles. In this work, we explore amine─CS 2 chemistry, where amines can be varied from propylamine and butylamine to ethylenediamine, with a buffer solvent (e.g., dimethyl sulfoxide or pyridine) added to the amine─CS 2 mixture. These combinations of amines and buffer solvents have facilitated reactions with a broad range of metal precursors from across the periodic table, demonstrate the largest solubility of any published solution system, and have been used to synthesize diverse metal chalcogenides.

  PublisherDOI

• BQEB ForecastBench: Benchmarking AI Models for Smart Grid Forecasting Using BQEB-Data v1

  2026-01-01

  articleOpen access1st authorCorresponding
  PublisherDOI

• New and Tighter Recovery Relations for Distillation Product Streams - Partial Reflux Case

  SSRN Electronic Journal · 2026-01-01

  preprintOpen accessSenior author
  PublisherDOI

• Solution-phase synthesis and characterization of alkaline earth polysulfides as colloidal nanocrystals

  Nanoscale Advances · 2025-01-01

  articleOpen accessSenior author

  UV-vis spectroscopy, spanning the upper energy range of the visible spectrum (2.4-3.0 eV), the AE polysulfides have potential for semiconducting applications, such as displays, transparent conducting oxides, or tandem photovoltaics, among others. Paired with their high crystal abundance and relatively low toxicity, these materials make good candidates for future studies as wide-bandgap semiconductors.

  PublisherOA PDFDOI

• Exploring the Defect Landscape and Dopability of Chalcogenide Perovskite BaZrS₃

  The Journal of Physical Chemistry C · 2025-04-15 · 7 citations

  articleCorresponding

  BaZrS3 is a chalcogenide perovskite that has shown promise as a photovoltaic absorber, but its performance is limited because of defects and impurities, which have a direct influence on carrier concentrations. Functional dopants that show lower donor-type or acceptor-type formation energies than naturally occurring defects can help tune the optoelectronic properties of BaZrS3. In this work, we applied first-principles computations to comprehensively investigate the defect landscape of BaZrS3, including all intrinsic defects and a set of selected impurities and dopants. BaZrS3 intrinsically exhibits n-type equilibrium conductivity under both S-poor and S-rich conditions, which remains largely unchanged in the presence of O and H impurities. La and Nb dopants created stable donor-type defects which make BaZrS3 even more n-type, whereas As and P dopants formed amphoteric defects with relatively high formation energies. This work highlights the difficulty of creating p-type BaZrS3 owing to the low formation energies of donor defects, both intrinsic and extrinsic. Defect formation energies were also used to compute expected defect concentrations and make comparisons with experimentally reported values. Our dataset of defects in BaZrS3 paves the path for training machine learning models to subsequently perform larger-scale prediction and screening of defects and dopants across many chalcogenide perovskites, including cation-site or anion-site alloys.

  PublisherDOI

• Moderate-temperature solution-processed synthesis of incommensurate Sr_8/7TiS₃ thin films and rod-shaped nanocrystals

  Journal of Materials Chemistry C · 2025-01-01

  articleOpen accessSenior authorCorresponding

  This work reports the synthesis and characterization of solution-processed thin films and nanorods of the emerging semiconductor hexagonal quasi-1D Sr 8/7 TiS 3 at temperatures below 600 °C and 400 °C, respectively.

  PublisherOA PDFDOI

• Enabling the Acquisition of Electron Beam-Induced Current (EBIC) Images in Conventional SEM and STEM Instruments

  Microscopy and Microanalysis · 2025-08-16

  article

  Electron beam-induced current (EBIC) imaging is a well-established scanning electron microscope (SEM) technique used to analyze the behavior of microelectronic devices including solar cells. Recently, the application of EBIC imaging in an aberration-corrected scanning transmission electron microscope (STEM) has been demonstrated and offers great potential for the in situ study of electronic materials, correlating charge transport properties to atomic structural and elemental information. This work presents two ways to implement EBIC imaging in conventional SEM and STEM systems: one relying on the instrument's inherent scanning and imaging electronics and the other involving third-party systems usually available in electron microscopes. The implementation of lock-in EBIC in systems equipped with a fast beam blanker is also described. In addition, this work shows and discusses the different mechanisms at play in EBIC imaging and their dependence on beam energy, sample impedance, and electrical measurement configuration, providing researchers with the basic information needed to apply the technique to their research.

  PublisherDOI

• Molecular Ink‐Based Synthesis of Bi(S _z Se _1‐z )(I _x Br _1‐x ) Solid Solutions as Tuneable Materials for Sustainable Energy Applications

  Small Methods · 2025-11-10

  articleOpen access

  Abstract Q‐1D van der Waals chalcohalides emerge as promising materials for advanced energy applications, combining tunable optoelectronic properties and composed by earth‐abundant and non‐toxic elements. However, their widespread application remains hindered by challenges such as anisotropic crystal growth, composition control and lack of knowledge on optoelectronic properties. A deeper understanding of the intrinsic limitations of these materials, as well as viable defect mitigation strategies like the engineering of solid solutions, is critical. This work presents a low‐temperature synthesis route based on molecular ink deposition enabling direct crystallization of tunable Bi(S z Se 1‐z )(I x Br 1‐x ) solid solutions without need for binary chalcogenide precursors. This approach yields phase‐pure films with precise control over morphology, composition, and crystallographic orientation. XRD analysis and DFT calculations confirm the formation of homogeneous solid solutions, while optoelectronic measurements reveal the distinct roles of halogen and chalcogen anions in tuning bandgap energy and carrier type, with Se shifting downwards the conduction band. The versatility of this synthesis technique enables morphology control ranging from compact films to rod‐shaped microcrystals, expanding the functional adaptability of these materials. These findings offer a foundational framework for defect engineering and the scalable integration of chalcohalides in next‐generation energy technologies, including photovoltaics, photocatalysis, thermoelectrics, and chemical sensing.

  PublisherOA PDFDOI

• Hexagonal ABX₃ nanocrystals: rod-shaped BaNbS₃ and BaTaS₃; BaTiSe₃, BaZrSe₃, and other selenide derivatives for optoelectronic applications

  Nanoscale Advances · 2025-01-01

  articleOpen accessSenior authorCorresponding

  Hexagonal ABX 3 compounds exhibit intriguing anisotropic properties. This study presents the first reports on nanocrystal synthesis of these materials, including the BaNbS 3 , BaTaS 3 , and BaMSe 3 materials.

  PublisherOA PDFDOI

• Complexities in Electron Beam Induced Current (EBIC) Image Formation in Low-Impedance Specimens

  Microscopy and Microanalysis · 2025-07-01

  articleOpen access

  Electron beam induced current (EBIC) is a powerful technique for probing local electrical properties with high spatial resolution.While conventional approaches such as electron beam absorbed current (EBAC) and 'standard EBIC'-current from dissociated electron-hole pairs under a built-in potential gradient-have been widely employed, recent studies have actively explored the use of secondary electron EBIC (SEEBIC) for imaging electrical conductivity and connectivity [1-3], as well as for high-efficiency detection of secondary electron (SE) emission [4] or ionization cross-section [5] at the nanoscale.In high-impedance specimens with electrical discontinuities, EBIC-particularly EBAC and SEEBIC-effectively visualizes disconnections, making it valuable for failure analysis [3].Conversely, in low-impedance specimens where electrical barriers are less significant, local conductivity information becomes more pronounced.In such cases, the ground configuration plays a crucial role in contrast formation, allowing the specimen itself to act as a current divider and enabling what is known as 'resistive contrast imaging (RCI) [6].This demonstrates the broader potential of EBIC for analyzing subtle variations in electrical conductivity beyond simple defect detection.However, isolating conductivity information from EBIC contrast is not straightforward.The interplay between beam energy, non-uniform specimen thickness, and locally varying SE emission yields, along with specimen charging capacitance and ground configuration (i.e., the proximity and direction of the nearest ground), can all induce significant contrast variations.These factors may lead to misleading interpretations when deriving quantitative electrical properties from EBIC images.In this study, we systematically investigated the effects of beam energy, specimen composition, and grounding configuration on EBIC image contrast.A low-impedance specimen was prepared by depositing a conductive Pt wire across the electrodes of a DENS Solutions TEM biasing chip, resulting in a two-terminal resistance of 160 (Fig. 1a).EBIC imaging was performed at various beam energies (5-30 keV in SEM) with different electrical grounding configurations (Fig. 1c andFig 2).We observed that contrast variations with accelerating voltage were not uniform across the specimen but instead depended on local differences in the competition between SE yields and beam absorption, which were influenced by specimen thickness and composition (Fig. 1c middle and Fig 2b, distinct negative contrast in Pt bridge).This highlights that EBIC contrast extends beyond conductivity information.Furthermore, different grounding configurations resulted in substantial variations in both intensity distribution and signal, suggesting a role of charging effects (Fig. 1b).Dielectric materials with significantly higher resistance compared to the primary grounding path may accumulate charge, serving as a background current source even in the absence of an incident electron beam.Without an effective dissipation path, this accumulated charge could dynamically influence image acquisition, further complicating contrast interpretation.These findings highlight the importance of carefully considering grounding conditions and dielectric properties to ensure accurate conductivity analysis in EBIC, particularly in low-impedance systems with complex electrical pathways [7].

  PublisherOA PDFDOI

Recent grants

• EFRI-HyBi: Maximizing Conversion of Biomass Carbon to Liquid Fuel

  NSF · $2.0M · 2009–2014

• INFEWS/T2: Solar Solutions for Food, Energy and Water Systems (S2FEWS)

  NSF · $2.5M · 2019–2025

• Collaborative Research: NRT-INFEWS: Sustainable Food, Energy, and Water Systems (SFEWS)

  NSF · $2.5M · 2017–2023

• DMREF: SusChEM: Collaborative Research: Rapid Design of Earth Abundant Inorganic Materials for Future PVs

  NSF · $900k · 2015–2020

• IGERT: The Solar Economy (SEIGERT)

  NSF · $3.1M · 2009–2016

Frequent coauthors

• Philip S. Yu

  University of Illinois Chicago

  244 shared

• Vipin Kumar

  244 shared

• Rao Kotagiri

  University of Melbourne

  243 shared

• Xin Yao

  82 shared

• Xin Li Yao

  81 shared

• Xin Yao

  Southern Medical University

  81 shared

• Mohit Tawarmalani

  Purdue University West Lafayette

  42 shared

• Yoshiaki Kawajiri

  36 shared

Labs

• Rakesh Agrawal Research GroupPI

  Purdue University – Davidson School of Chemical Engineering

Education

• Dotor of Sceince, Chemical Engineering

  Massachusetts Institute of Technology

  1980

• M. Che., Chemical Engineering

  University of Delaware

  1977

• B. Tech., Chemical Engineering

  Indian Institute of Technology Kanpur

  1975