List of Publications for 2025

Dr. Kyle McCall

“Embedding human knowledge in material screening pipeline as filters to identify novel synthesizable inorganic materials”

In this study, Dr. Kyle McCall, Dr. Basita Das, Dr. Kangyu Ji, Dr. Fang Sheng, and Dr. Tonio Buonassisi, present an innovative approach to material screening by embedding human expertise into the computational pipeline. This method leverages expert materials chemistry knowledge to refine predictions and enhance the discovery of new synthesizable inorganic materials. The integration of human filters significantly improves the accuracy and efficiency of identifying materials with desirable properties. The effectiveness of this approach is demonstrated by exploring its use in the halide perovskite phase space, showcasing its potential to accelerate the development of functional materials.

Key Takeaways:

1) Human Expertise Integration:

Embedding expert chemical knowledge into computational predictions.

2) Enhanced Accuracy:

Improved identification of synthesizable inorganic materials.

3) Efficiency Boost

Accelerated discovery process through refined screening methods.

For more details, you can access the full article here.

A chemical rule that helps scientists find new, stable materials by comparing the ratios of atoms in potential compositions to those in known materials. If the ratios are similar, the new materials are more likely to be stable. A small flexibility factor (f%) allows for slight variations in these ratios.

Dr. Laisuo Su

Dr. Laisuo Su and his group have made a ground-breaking discovery on the development of solid-state electrolytes for next-generation batteries.

This study explores a surprising effect that happens when two solid materials are combined in a way that enhances their ability to transport charged particles. Imagine mixing two ingredients in a recipe and unexpectedly getting a result that is better than either ingredient alone. In solid-state batteries, which use solid materials instead of liquids to move charge, improving this movement is key to making batteries more efficient and powerful. We found that when mixing a solid electrolyte with another solid, the interface between the two materials created an electric effect called a “space charge layer.” This effect boosted the movement of ions beyond what either material could achieve alone. This discovery suggests a new way to design better solid electrolytes by carefully choosing materials that interact in a way that enhances ionic movement, potentially leading to better-performing solid-state batteries.

More information about this article can be found here.

Impedance of SEs and their composites. (a) The EIS of LZC, LYC, and a mixture of LZC and LYC with 1:1 molar ratio. (b) The EIS of LZC with and without 10% of LFP and NMC811 powders. The impedance values are normalized by the sample thickness and area.

Department Publications

1. Artificial weathering aging of PPT coatings made from recycled PET to protect concrete: Nanomechanical properties evaluation. Adrián Bórquez Mendivil, Jorge Luis Almaral-Sánchez, Jesus Eduardo Leal-Perez, César Modesto-Acosta, Joaquin Flores-Valenzuela, Orlando Auciello, Blanca Alicia García-Grajeda, José Miguel Mendivil-Escalante, Sergio G. Flores-Gallardo, Roberto P. Talamantes-Soto, Abel Hurtado-Macías. Journal of Materials Research and Technology. January 18, 2025, Volume 35, Pages 1419-1428. https://doi.org/10.1016/j.jmrt.2025.01.135

2. Optoelectronic properties and complex dielectric function in multiferroics BiFeO3 nano-rods: Evaluation by Valence-EELS analysis. J.E. Leal-Perez, I. Jarquin-Rodriguez, R. Herrera-Basurto, F. Mercarder-Trejo, O. Auciello, A. Hurtado-Macias. Journal of Alloys and Compounds. January 15, 2025, Volume 1011. https://doi.org/10.1016/j.jallcom.2024.178094

3. Stress and Surface Fluid Contact Angle Analysis on Ultrananocrystalline Diamond (UNCD) Films grown by Hot Filament Chemical Vapor Deposition (HFCVD). Victoria Estrada, Daniel Villarreal, Elida de Obaldía, Orlando Auciello. 2024 9th International Engineering, Sciences and Technology Conference (IESTEC). January 7, 2025. https://doi.org/10.1109/IESTEC62784.2024.10820221

4. Low Cost Optical Maskless Photolithography Patterning for Pt/Ti Micro-Electrodes for Microelectromechanical Systems Using a Microlight 3D System. Daniel Villarreal, Victoria Estrada, Elida de Obaldía, Orlando Auciello. 2024 9th International Engineering, Sciences and Technology Conference (IESTEC). January 7, 2025. https://doi.org/10.1109/IESTEC62784.2024.10820264

5. Methodology for fabrication of microcantilevers based on the integration of Pt/Ti/AlN (002)-oriented/Pt/Ti films grown on ultrananocrystalline diamond (UNCD) films on SiO2/Si substrates. Daniel Villarreal, Victoria Estrada, Elida de Obaldía, Orlando Auciello. MRS Advances. January 3, 2025. https://doi.org/10.1557/s43580-024-01035-4

6. Effects of Aging Treatment on the Mechanical and Adhesion Properties of Ppt Coatings Obtained from Pet Recycling for Concrete Protection Purposes. Adrian Borquez-Mendivil, Jorge Luis Almaral-Sanchez, J.E. Leal-Perez, Roberto P. Talamantes-Soto, Orlando Auciello, Blanca Alicia Garcia-Grajeda, Jose Miguel Mendivil-Escalante, Sergio G. Flores-Gallardo, Abel Hurtado-Macias. SSRN. July 5, 2024. http://dx.doi.org/10.2139/ssrn.4886753

7. Reaction Mechanisms and Improvement of α-MnO2 Cathode in Aqueous Zn-Ion Battery. Taesoon Hwang, Matthew Bergschneider, Fantai Kong, Kyeongjae Cho. Chemistry of Materials. January 21, 2025, ASAP, Article. https://doi.org/10.1021/acs.chemmater.4c03176

8. Transforming Detrimental Crystalline Zinc Hydroxide Sulfate to Homogeneous Fluorinated Amorphous Solid–Electrolyte Interphase on Zinc Anode. Siyu Tian, Taesoon Hwang, Zhuoxun Zhang, Shiwen Wu, Amirasalan Mashhadian, Renzheng Zhang, Tye Milazzo, Tengfei Luo, Ruda Jian, Kyeongjae Cho, Guoping Xiong. ACS Nano. January 13, 2025, Volume 19, Issue 3, Article. https://doi.org/10.1021/acsnano.4c04795

9. Functionalization of Polymer Surfaces for Organic Photoresist Materials. Roberto C. Longo, Xiuyao Lang, Shyam Sridhar, Kyeongjae Cho, Peter L.G. Ventzek. ACS Applied Materials & Interface. January 13, 2025, Volume 17, Issue 4, Article. https://doi.org/10.1021/acsami.4c18270

10. Si-doped HZO and ZrO2 for hysteresis free high-k dielectric. Harshil Kashyap, Ping-Che Lee, Kisung Chae, Matthias Passlack, Ajay K. Yadav, Keith Wong, Srini Nemani, Ellie Yieh, Jeffrey Spiegelman, Kyeongjae Cho, Asif Islam Khan, Andrew C. Kummel. Journal of Vacuum Science & Technology A. January 8, 2025, Volume 43, Issue 2. https://doi.org/10.1116/6.0003895

11. Sulfur-based hybrid multilayers on Li metal anodes with excellent air stability for ultralong-life and high-performance batteries. Chaerim Kim, Seohyun Mun, Jaeyoung Park, Jinho Chang, Boram Cho, Kristian Knemeyer, Andrea Giraldo, Kyeongjae Cho, Myung Mo Sung. Royal Society of Chemistry. January 3, 2025. https://doi.org/10.1039/D4TA07649D

12. Functionalization of Polymer Surfaces for Organic Photoresist Materials. Roberto C. Longo, Xiuyao Lang, Shyam Sridhar, Kyeongjae Cho, Peter L.G. Ventzek. ACS Applied Materials and Interfaces. 2025. https://doi.org/10.1021/acsami.4c18270

13. Interfacial Challenges of Halide-Based All-Solid-State Batteries. Yuan Tan, Matthew Beltran, Jiaqi Ke, Jiayi Zhang, Junghyun Choi, Yue Zhou, Kyeongjae Cho, Dongsoo Lee, Laisuo Su. Advanced Energy Materials. December 29, 2024. https://doi.org/10.1002/aenm.202403986

14. Growth-based monolithic 3D integration of single-crystal 2D semiconductors. Ki Seok Kim, Seunghwan Seo, Junyoung Kwon, Doyoon Lee, Changhyun Kim, Jung-El Ryu, Jekyung Kim, Jun Min Suh, Hang-Gyo Jung, Youhwan Jo, June-Chul Shin, Min-Kyu Song, Jin Feng, Hogeun Ahn, Sangho Lee, Kyeongjae Cho, Jongwook Jeon, Minsu Seol, Jin-Hong Park, Sang Won Kim, Jeehwan Kim. Nature. December 18, 2024, Article. https://doi.org/10.1038/s41586-024-08236-9

15. Direct Imaging of Asymmetric Interfaces and Electrostatic Potentials inside a Hafnia-Zirconia Ferroelectric Nanocapacitor. Daniel B. Durham, Manifa Noor, Khandker Akif Aabrar, Yuzi Liu, Suman Datta, Kyeongjae Cho, Supratik Guha, Charudatta Phatak. ACS Applied Materials and Interfaces. December 11, 2024, Volume 16, Issue 49, Pages 68562-68568. https://doi.org/10.1021/acsami.4c14281

16. Mechanical Degradation by Anion Redox in LiNiO2 Countered via Pillaring. Matthew Bergschneider, Fantai Kong, Patrick Conlin, Taesoon Hwang, Seok-Gwang Doo, Kyeongjae Cho. Advanced Energy Materials. December 10, 2024. https://doi.org/10.1002/aenm.202403837

17. Nearly Barrierless Polarization Switching Mechanisms in ZrO2 Having Perpendicular In-Plane Domain Walls. Manifa Noor, Matthew Bergschneider, Jongchan Kim, Nashrah Afroze, Asif Islam Khan, Sou-Chi Chang, Uygar E. Avci, Andrew C. Kummel, Kyeongjae Cho. Functional Inorganic Materials and Devices. October 29, 2024, Volume 16, Issue 45, Article. https://doi.org/10.1021/acsami.4c07728

18. Simulation of Dissipative Electron Quantum Transport in Si Nanowire Transistors: Effects of Phonon Confinement. Bimin Cai, Maarten L. van de Put, Massimo V. Fischetti. TACCSTER 2024 Proceedings. November 23, 2024. https://doi.org/10.26153/tsw/55877

19. Contact Resistance in Monolayer MoS2 Edge-Contacts: “Electrostatic” vs. Substitutional Doping. Madhuchhanda Brahma, Maarten L. van de Put, Edward Chen, Massimo V. Fischetti, William G. Vandenberghe. 2024 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD). October 31, 2024. https://doi.org/10.1109/SISPAD62626.2024.10733092

20. Two-Dimensional Oxyhalides for Power Electronics. Sarah R. Evans, Kolade A. Oyekan, Raphael Nam, Mehrdad R. Osanloo, Emeric Deylgat, Sabyasachi Tiwari, Massimo V. Fischetti, Hal Edwards, William G. Vandenberghe. IEEE Transactions on Materials for Electron Devices. October 17, 2024, Volume 1. https://doi.org/10.1109/TMAT.2024.3482279

21. Sensitivity and contrast of indium nitrate hydrate resist evaluated by low-energy electron beam and extreme ultraviolet exposure. Marisol Valdez, Alexandra Joshi-Imre, Benius J. Dunn, Mariana-Herrera Lara, Julia W.P. Hsu. Journal of Micro/Nanopatterning, Materials, and Metrology. January 28, 2025, Volume 24, Issue 1. https://doi.org/10.1117/1.JMM.24.1.014601

22. Machine learning enhanced characterization and optimization of photonic cured MAPbI3 for efficient perovskite solar cells. Cody R. Allen, Bishal Bhandari, Weijie Xu, Mark Lee, Julia W.P. Hsu. Journal of Materials Informatics. December 30, 2024, Article. http://dx.doi.org/10.20517/jmi.2024.72

23. Electron-induced chemical transformation of vapor-phase synthesized hybrid resist materials for EUV and beyond EUV lithography. Dan N. Le, Jean-Francois Veyan, Thi Thu Huong Chu, Lucas A. Wilson, Linh Pham, Hyunah Daniela Sung, Won-Il Lee, Nikhil Tiwale, Juyong Lee, Rino Choi, Chang-Yong Nam, Jiyoung Kim. MRS Advances. December 31, 2024, Article. https://doi.org/10.1557/s43580-024-01075-w

24. Impact of Tetrakis(ethylmethylamino)-based precursor and oxygen source selection on atomic layer deposition of ferroelectric HfxZr1-xO2 thin films. Jin-Hyun Kim, Siun Song, Dushyant M. Narayan, Dan N. Le, Thi Thu Huong Chu, Minjong Lee, Geon Park, Seungbin Lee, Jongmung Kang, Jeffrey Spiegelman, Marshall Benham, Si Joon Kim, Rino Choi, Jiyoung Kim. Applied Surface Science. December 22, 2024, Volume 686. https://doi.org/10.1016/j.apsusc.2024.162197

25. Direct observation of the interface reaction dynamics of the NdCeFeB phase via in situ annealing & quenching STEM. Xiangyu Zhu, Qingxiao Wang, Li Shan, Byung Oh Jung, Myungshin Choi, Sunyong Song, Seok Namkung, Namseok Kang, Hui-Youn Shin, Minho Joo, Xianming Dai, M.J. Kim. RSC Advances. January 7, 2025, Volume 15, Issue 1, Pages 593-601.https://doi.org/10.1039/d4ra03708a

26. Observation of Structural & Chemical Configuration, Lattice Distortion, Defect Dynamics and Phase Evolution in High-Entropy Transition Metal Carbides (HE-MAX). Xiangyu Zhu, Zijiao Wu, Qingxiao Wang, Yuan Wu, Xiongjun Liu, Hui Wang, Suihe Jiang, Zhaoping Lu, Moon J. Kim. Microscopy and Microanalysis. July 24, 2024, Volume 30, Issue 2024, Pages 1330-1331. https://doi.org/10.1093/mam/ozae044.657

27. Disentangling the effects of structure and lone-pair electrons in the lattice dynamics of halide perovskites. Sebastian Caicedo-Davila, Adi Cohen, Silvia G. Motti, Masahiko Isobe, Kyle M. McCall, Manuel Grumet, Maksym V. Kovalenko, Omer Yaffe, Laura M. Herz. Nature Communications. December 2024, Volume 15, Issue 1. https://doi.org/10.1038/s41467-024-48581-x

28. Contrasting Ultra-Low Frequency Raman and Infrared Modes in Emerging Metal Halides for Photovoltaics. Vincent J.Y. Lim, Marcello Righetto, Siyu Yan, Jay B. Patel, Thomas Siday, Benjamin Putland, Kyle M. McCall, Maximilian T. Sirtl, Yuliia Kominko, Jiali Peng, Qianqian Lin, Thomas Bein. ACS Energy Letters. August 9, 2024, Volume 9, Issue 8, Pages 4127-4135. https://doi.org/10.1021/acsenergylett.4c01473

29. On the limits of Zn doping in dual-polyhedral Cs7Cd3Br13. Andrew J. Gruber, Kulatheepan Thanabalasingam, Kyle M. McCall. MRS Advances. August 2024, Volume 9, Issue 12, Pages 986-990. https://doi.org/10.1557/s43580-024-00787-3

30. Embedding human knowledge in material screening pipeline as filters to identify novel synthesizable inorganic materials. Basita Das, Kangyu Ji, Fang Sheng, Kyle M. McCall, Tonio Buonassisi. Faraday Discussions. July 16, 2024, Volume 256, Pages 587-600. https://doi.org/10.1039/d4fd00120f

31. Noncollinear Electric Dipoles in a Polar Chiral Phase of CsSnBr3 Perovskite. Douglas H. Fabini, Kedar Honasoge, Adi Cohen, Sebastian Bette, Kyle M. McCall, Constantinos C. Stoumpos, Steffen Klenner, Mirjam Zipkat, Le Phuong, Jurgen Nuss, Reinhard K. Kremer, Mercouri G. Kanatzidis. Journal of the American Chemical Society. June 12, 2024, Volume 146, Issue 23, Pages 15701-15717. https://doi.org/10.1021/jacs.4c00679

32. Reliability Assessment of a-IGZO and ZnO Thin Film Transistors (TFTs) to X-ray irradiation. R.A. Rodriguez-Davila, L. Fernandez-Izquierdo, J. Fink, T. Moise, R.C. Baumann, B. Gnade, M. Quevedo-Lopez, C.D. Young. IEEE International Reliability Physics Symposium Proceedings. 2024. https://doi.org/10.1109/IRPS48228.2024.10529390

33. Transparent Superconductor on the Base of In2-ySnyO3-δ: Unraveling the Electrochemical Doping Mechanism. Aaron Parra, Meiyi Li, Oleh Feia, Danylo Menesenko, Mariam Al Sardar, Elena Zhitlukhina, Andrii Shapovalov, Mikhail Belogolovskii, Manuel Quevedo-Lopez, Ali Aliev. IEEE Transactions on Applied Superconductivity. January 16, 2025, Volume 35, Issue 5. https://doi.org/10.1109/TASC.2025.3530326

34. A comparison of the electrochemical performance between novel donut-like and rectangular-like supercapacitors made with La0.5Pr0.5Fe0.7Mn0.3O3 perovskite. M. Chavez-Perez, L.A. Garces-Patino, K.P. Padmasree, T.A. Esquivel-Castro, L. Ojeda, T. De la Torre, H. Chavez-Cardenas, M. Quevedo-Lopez, J. Oliva. Journal of Energy Storage. January 15, 2025, Volume 106. https://doi.org/10.1016/j.est.2024.114628

35. Enhanced optical and electrical properties of Co-doped SnS thin films synthesized via chemical bath deposition. R. Grijalva-Saavedra, G. Suarez-Campos, J. Fuentes-Rios, M. Ruiz-Molina, J. Solis-Masquera, M.A. Quevedo-Lopez, D. Cabrera-German, M. Sotelo-Lerma. Journal of Materials Science: Materials in Electronics. January 2025, Volume 36, Issue 1. https://doi.org/10.1007/s10854-024-14126-7

36. Fine-Tuning Cathode Performance: The Influence of Argon Deposition Pressure on LiMn 2 O 4 Thin Film Electrochemistry for Li-Ion Batteries. Fabian Ambriz-Vargas, Raquel Garza-Hernandez, Jose Salvador Martinez-Flores, Francisco Servando Aguirre-Tostado, Eduardo Martinez-Guerra, Manuel Quevedo-Lopez. Batteries. December 2024. https://doi.org/10.3390/batteries10120449

37. CsPbBr3 and Cs2AgBiBr6 Composite Thick Films with Potential Photodetector Applications. Merida Sotelo-Lerma, Leunam Fernandez-Izquierdo, Martin A. Ruiz-Molina, Igor Borges-Doren, Ross Haroldson, Manuel Quevedo-Lopez. Materials. October 2024, Volume 17, Issue 20. https://doi.org/10.3390/ma17205123

38. Stable Dendrite-Free Room Temperature Sodium-Sulfur Batteries Enabled by a Novel Sodium Thiotellurate Interface. Wanjie Gao, Laisuo Su, Yueheng Yu, Yuhan Lu, Xi Liu, Yi Peng, Xiaosong Xiong, Jiarui He, Yuanfu Chen, Yuping Wu. Angewandte Chemie – International Edition. December 16, 2024, Volume 63, Issue 51. https://doi.org/10.1002/anie.202412287

39. Improved Nitrate-to-Ammonia Electrocatalysis through Hydrogen Poisoning Effects. Yuefei Li, Yuan Tan, Mingkai Zhang, Jun Hu, Zhong Chen, Laisuo Su, Jiayuan Li. Angewandte Chemie – International Edition. October 24, 2024, Volume 63, Issue 44. https://doi.org/10.1002/anie.202411068

40. Additive engineering in ether-based electrolyte for lithium metal battery. Jiayi Zhang, Laisuo Su. MRS Communications. October 2024, Volume 14, Issue 5, Pages 771-784. https://doi.org/10.1557/s43579-024-00592-x

41. Quantum transport study of transition-metal dichalcogenide top-contacted geometries investigating the impact of nonuniform doping, dielectric environment, and image-force barrier lowering. Pranay Baikadi, William Vandenberghe, Peter Reyntjens, Raseong Kim, Maarten Van De Put. Physical Review Applied. December 16, 2024. https://doi.org/10.1103/PhysRevApplied.22.064058

42. Softening, Conformable, and Stretchable Conductors for Implantable Bioelectronics Interfaces. Pedro E. Rocha-Flores, Chandani Chitrakar, Ovidio Rodriguez-Lopez, Yao Ren, Alexandra Joshi-Imre, Ankit R. Parikh, Ahmet S. Asan, James R. McIntosh, Aldo Garcia-Sandoval, Joseph J. Pancrazio, Melanie Ecker, Hongbing Lu, Jason B. Carmel, Walter E. Voit. Advanced Materials Technologies. December 4, 2024. https://doi.org/10.1002/admt.202401047

43. Lignin-based covalent adaptable network resins for digital light projection 3D printing. Rebecca M. Johnson, Karen P. Cortes-Guzman, Sachini D. Perera, Ankit R. Parikh, Vijayalakshmi Ganesh, Walter E. Voit, Ronald A. Smaldone. Journal of Polymer Science. June 15, 2024, Volume 62, Issue 12, Pages 2585-2596. https://doi.org/10.1002/pol.20230026

44. Softening, Conformable, and Stretchable Conductors for Implantable Bioelectronics Interfaces. Pedro E. Rocha-Flores, Chandani Chitrakar, Ovidio Rodriguez-Lopez, Yao Ren, Alexandra Joshi-Imre, Ankit R. Parikh, Ahmet S. Asan, James R. McIntosh, Aldo Garcia-Sandoval, Joseph J. Pancrazio, Melanie Ecker, Hongbing Lu, Jason B. Carmel, Walter E. Voit. Advanced Materials Technologies. 2024. https://doi.org/10.1002/admt.202401047

45. Fundamental Understanding of Interface Chemistry and Electrical Contact Properties of Bi and MoS2. Seong Yeoul Kim, Zheng Sun, Joy Roy, Xinglu Wang, Zhihong Chen, Joerg Appenzeller, Robert M. Wallace. ACS Applied Materials and Interfaces. October 9, 2024, Volume 16, Issue 40, Pages 54790-54798. https://doi.org/10.1021/acsami.4c10082

46. Interface chemistry, band alignment, and thermal stability study of Sn metal contact on bulk and monolayer MoS2. Joy Roy, Seong Yeoul Kim, Robert M. Wallace. Journal of Vacuum Science and Technology B. September 1, 2024, Volume 42, Issue 5. https://doi.org/10.1116/6.0003845

47. Green Fabrication of High-performance Transparent Conducting Electrodes by Blade Coating and Photonic Curing Fabrication on PET for Perovskite Solar Cells, J. C. Bonner,* R. T. Piper,* B. Bhandari, C. R. Allen, C. T. Bowers, M. A. Ostendorf, M. Davis, M. Valdez, M. Lee, and J. W. P. Hsu, Mater. Sustainability 1 (1), 2 (2025) https://doi.org/10.53941/matsus.2025.100002