Publications

2024

Excited-State Dynamics and Optically Detected Magnetic Resonance of Solid-State Spin Defects from First Principles“, Kejun Li, Vsevolod D. Dergachev, Ilya D. Dergachev, Shimin Zhang, Sergey A. Varganov, and Yuan Ping, submitted (2024),  preprint: https://arxiv.org/pdf/2404.05917.pdf

Atomic Doping to Enhance the p-type Behavior of BiFeO3 Photoelectrodes for Solar H2O2 Production“, Daye Seo, † Andrew Grieder,† Andjela Radmilovic,† Sophya F. Alamudun, Xin Yuan, Yuan Ping* and Kyoung-Shin Choi*, submitted, (2024).

Spin-mechanical coupling in 2D antiferromagnet CrSBr“, Fei, Fan; Mao, Yulu; Fang, Wuzhang; Liu, Wenhao; Rollins, Jack; Kondusamy, Aswin; Lv, Bing; Ping, Yuan; Wang, Ying; Xiao, Jun, submitted, (2024).

Electrically Switchable Circular Photogalvanic Effect in Methylammonium Lead Iodide Microcrystals“,Yuqing Zhu, Ziyi Song, Rodrigo Becerra Silva, Bob Minyu Wang, Henry Clark, Travaglini, Andrew C Grieder, Yuan Ping, Liang Z. Tan, and Dong Yu, under review, (2024).  preprint: https://arxiv.org/abs/2403.15611

Proximity-Effect-Induced Remote Chirality Transfer in Hybrid Metal Halide Semiconductors“,Md Azimul Haque, Andrew Grieder, Steven P. Harvey, Roman Brunecky, Jiselle Y. Ye, Bennett Addison, Junxiang Zhang, Yifan Dong, Yi Xie, Matthew P. Hautzinger, Heshan Hewa Walpitage, Kai Zhu, Jeffrey L. Blackburn, Zeev Valy Vardeny, David B. Mitzi, Joseph J. Berry, Seth R. Marder, Yuan Ping, Matthew C. Beard, Joseph M. Luther*, submitted, (2024)

“Challenges in Advancing Our Understanding of Atomic-like Quantum Systems: Theory and Experiment”, Adam Gali, André Schleife, Andreas J. Heinrich, Arne Laucht, Bruno Schuler, Chitraleema Chakraborty, Christopher P. Anderson, Corentin Déprez, Jeffrey McCallum, Lee C. Bassett, Mark Friesen, Michael E. Flatté, Peter Maurer, Susan N. Coppersmith, Tian Zhong,  Vijaya Begum-Hudde &  Yuan Ping,  MRS Bulletin, 2024.

How Spin Relaxes and Dephases in Bulk Halide PerovskitesJunqing Xu, Kejun LiMayada Fadel,  Uyen N. Huynh, Jinsong Huang, Ravishankar Sundararaman*, Valy Vardeny*, and Yuan Ping*, Nature Communications, 15, 188, (2024). 

UW-Madison Highlight “Predictive modeling yields promising ‘spin’ on semiconductors for quantum technologies”


2023

Circular Dichroism of Crystals from First Principles, Christian Multunas, Andrew GriederJunqing Xu,  Yuan Ping*, Ravishankar Sundararaman*, Physical Review Materials, 7, 123801, (2023), preprint: https://arxiv.org/abs/2303.02764

Ab-initio Predictions of Spin Relaxation, Dephasing and Diffusion in SolidsJunqing Xu and Yuan Ping*Journal of Chemical Theory and Computation, ASAP (2023), invited review, preprint: https://arxiv.org/abs/2307.16311

Comparative Electronic Structures of the Chiral Helimagnets Cr1/3NbS2 and Cr1/3TaS2”, Xie, Lilia; Gonzalez, Oscar; Li, Kejun; Michiardi, Matteo; Gorovikov, Sergey; Ryu, Sae Hee; Fender, Shannon; Zonno, Marta; Jo, Na Hyun; Zhdanovich, Sergey; Jozwiak, Chris; Bostwick, Aaron ; Husremovic, Samra; Erodici, Matthew; Mollazadeh, Cameron; Damascelli, Andrea; Rotenberg, Eli; Ping, Yuan; Bediako, D., ASAP,  Chemistry of Materials (2023)

Effect of Environmental Screening and Strain on Optoelectronic Properties of Two-Dimensional Quantum Defects”Shimin Zhang, Kejun Li, Chunhao Guo, and Yuan Ping*, 2D Materials, 10 035036, (2023), preprint: http://arxiv.org/abs/2304.05612

Substrate Effects on Spin Relaxation in Two-Dimensional Dirac Materials with Strong Spin-Orbit Coupling”, Junqing Xu* and Yuan Ping*npj Computational Materials,  9, 47, (2023), preprint: https://arxiv.org/abs/2206.00784

Photocarrier induced persistent structural polarization in soft-lattice lead halide perovskites”, Qi Qian, Zhong Wan, Hiroyuki Takenaka, Jong K Keum, Tyler J Smart, Laiyuan Wang, Peiqi Wang, Jingyuan Zhou, Huaying Ren, Dong Xu, Yu Huang, Yuan Ping*, Xiangfeng Duan*,  Nature Nanotechnology, 18, 357, (2023).


2022

Anisotropic Excitons Reveal Local Spin Chain Directions in a van der Waals Antiferromagnet”, Dong Seob Kim, Di Huang, Chunhao Guo, Kejun Li, Dario Rocca, Frank Y. Gao, Jeongheon Choe, David Lujan, Edoardo Baldini, Li Yang, Shivani Sharma, Raju Kalivanan, Raman Shankar, Shang-Fan Lee, & Yuan Ping*, and Xiaoqin Li*, Advanced Materials, in press, (2023).

The Impacts of Dopants on the Small Polaron Mobility and Conductivity in Hematite – The Role of Disorder“, Mingpeng Chen†,  Andrew C. Grieder†,  Tyler J. Smart, Kiley Mayford, Samuel NcNair, Anica Pinongcos, Samuel Eisenberg, Frank Bridges, Yat Li, and Yuan Ping∗, Nanoscale15, 1619, (2022). 

Spin-defect qubits in two-dimensional transition metal dichalcogenides operating at telecom wavelengths“, Yeonghun Lee, Yaoqiao Hu, Xiuyao Lang, Dongwook Kim, Kejun Li, Yuan Ping, Kai-Mei C. Fu & Kyeongjae Cho*, Nature Communications, 13, 7501, (2022).

Room-Temperature Electrically Switchable Spin-Valley Coupling in a van der Waals Ferroelectric Halide Perovskite with Persistent Spin Helix“, L. Zhang, J. Jiang, C. Multunas, C. Ming, Z. Chen, Y. Hu, Z. Lu, S. Pendse, R. Jia, M. Chandra, Y. Sun, T. Lu, Y. Ping,* R. Sundararaman*, J. Shi*, Nature Photonics, 16529, (2022).

Nuclear spin polarization and control in a van der Waals material”, Xingyu Gao, Sumukh Vaidya, Kejun Li, Peng Ju, Boyang Jiang, Zhujing Xu, Andres E. Llacsahuanga Allcca, Kunhong Shen, Takashi Taniguchi, Kenji Watanabe, Sunil A. Bhave, Yong P. Chen, Yuan Ping, and Tongcang Li*,  Nature Materials, 21, 1024, (2022). preprint:  https://arxiv.org/abs/2203.13184  .

“Carbon Trimer as a 2 eV Single-Photon Emitter Candidate in Hexagonal Boron Nitride – A First-Principles Study”Kejun Li, Tyler Smart, Yuan Ping*, Physical Review Materials (Letter), 6, L042201, (2022), selected as  “Editors’ Suggestion“, preprint: arXiv:2110.01787

Electric Field and Substrates Dramatically Accelerate Spin Relaxation in Graphene”, A. HabibJ. Xu, Y. Ping* and R. Sundararaman*Physical Review B,  105, 115122 (2022), preprint: arXiv:2012.11550 [cond-mat.mtrl-sci].


2021

The Critical Role of Synthesis Conditions on Small Polaron Carrier Concentrations in Hematite- A First-Principles StudyTyler Smart, Mingpeng Chen, Andrew C. Grieder, Valentin Urena Baltazar, Frank Bridges, Yat Li, Yuan Ping*,  Journal of Applied Physics,  130, 245705, (2021), special issue on “Defects in Semiconductors”.

Giant Spin Lifetime Anisotropy and Spin-Valley Locking in Silicene and Germanene from First-Principles Density-Matrix DynamicsJunqing XuHiroyuki Takenaka, Adela Habib, Ravishankar Sundararaman*, and Yuan Ping*Nano Letters21, 9594, (2021).  arXiv: 2110.01128

Ab initio Ultrafast Spin Dynamics in Solids”, Junqing Xu, Adela Habib, Ravishankar Sundararamanand Yuan Ping*,  Physical Review B,  104, 184418, (2021), Featured in Physics and Editors’ Suggestion.   arXiv: 2012.08711

Computational Design of Quantum Defects in Two-Dimensional Materials, Yuan Ping* and Tyler SmartNature Computational Science1, 646–654 (2021). Cover Art.

“Insights into the pH-dependent Behavior of NDoped Carbons for the Oxygen Reduction Reaction by First-Principles Calculations”, Mingpeng Chen, Yuan Ping*, Yat Li*, Tao Cheng*, Journal of Physical Chemistry C, ASAP, (2021).

Approaching the intrinsic exciton physics limit in 2D semiconductor diodes”, Peng Chen, Timothy L. Atallah, Zhaoyang Lin, Peiqi Wang, Sung-Joon Lee, Junqing Xu, Zhihong Huang, Xidong Duan, Yuan Ping, Yu Huang, Justin R. Caram*, Xiangfeng Duan*, Nature, in press (2021).

Enhancing Defect Tolerance with Ligands at the Surface of Lead Halide Perovskites”, Tyler SmartHiroyuki Takenaka, Tuan Anh Pham, Liang Z. Tan, Jin Z. Zhang*, Tadashi Ogitsu*, and Yuan Ping*,  The Journal of Physical Chemistry Letters126299–6304, (2021)

The Doping Bottleneck in Hematite: Multipole Clustering by Small Polarons”, Tyler Smart, Valentin Urena Baltazar, Mingpeng Chen, Bin Yao, Frank Bridges, Yat Li, and Yuan Ping*,  Chemistry of Materials, 33, 4390, (2021).

Substrate Effect on Excitonic Shift and Radiative Lifetime of Two-Dimensional Materials”, Chunhao Guo, Junqing Xu and Yuan Ping*, Journal of Physics: Condensed Matter, 33, 234001 (2021). Emerging leaders issue. arXiv:2101.00185

Intersystem Crossing and Exciton-Defect Coupling of Spin Defects in Hexagonal Boron Nitride”, Tyler Smart, Kejun LiJunqing Xu and Yuan Ping*npj Computational Materials 7, 59 (2021). arXiv:2009.02830

High-order superlattices by rolling up van der Waals heterostructures”,Bei Zhao, Zhong Wan, Yuan Liu, Junqing Xu, Xiangdong Yang, Dingyi Shen, Zucheng Zhang, Chunhao Guo, Qi Qian, Jia Li, Ruixia Wu, Zhaoyang Lin, Xingxu Yan, Bailing Li, Zhengwei Zhang, Huifang Ma, Bo Li, Xiao Chen, Yi Qiao, Imran Shakir, Zeyad Almutairi, Fei Wei, Yue Zhang, Xiaoqing Pan, Yu Huang, Yuan Ping, Xidong Duan and Xiangfeng Duan, Nature, 591, 385–390 (2021).

Organically Capped Iridium Nanoparticles as High-Performance Bifunctional Electrocatalysts for Full Water Splitting in Both Acidic and Alkaline Media: Impacts of Metal-Ligand Interfacial Interactions”, Yi Peng, Qiming Liu, Bingzhang Lu, Ting He, Forrest Nichols, Xiao Hu, Tiffanie Huang, Grace Huang, Lizette Guzman, Yuan Ping*, Shaowei Chen*, ACS Catalysis11, 1179 (2021).

Interplay between Perovskite Magic-Sized Clusters and Amino Lead Halide Molecular ClustersEvan T. Vickers, Ziyi Chen, Vivien Cherrette, Tyler SmartPeng Zhang, Yuan Ping, and Jin Z. Zhang*, Research – A Science Partner Journal, 6047971 (2021).


2020

Substrate Screening Approach for Quasi-particle Energies of Two-dimensional Interfaces with Lattice Mismatch”, Chunhao GuoJunqing Xu, Dario Rocca, Yuan Ping*, Physical Review B102, 205113, (2020), Editors’ Suggestion,  arxiv.2007.07982 

Oxygen Reduction Reaction Catalyzed by Carbon-supported Platinum Few-atom Clusters: Significant Enhancement by Doping of Atomic Cobalt”, Bingzhang Lu, Qiming Liu, Forrest Nichols, Rene Mercado, David Morris, Ning Li, Peng Zhang, Peng Gao, Yuan Ping and Shaowei Chen*, Research– A Science Partner Journal, 9167829, (2020)

Interstitial Lithium Doping in BiVO4 Thin Film Photoanode for Enhanced Solar Water Splitting Activity”,  Chenyu Zhou, Zachary Sanders-BellisTyler J. Smart, Wenrui Zhang, Lihua Zhang, Yuan Ping* and Mingzhao Liu*, Chemistry of Materials32, 6401 (2020).

Spin-phonon Relaxation from a Universal Ab initio Density-matrix Approach”, Junqing Xu, Adela Habib Sushant Kumar,  Feng Wu, Ravishankar Sundararaman* , and Yuan Ping*, Nature Communications11, 2780, (2020). arXiv: 1910.14198   UCSC News Press,  Santa Cruz Tech Beat,  ScienceDaily, Phys.Org,  SwissQuantumHub

Electrochemical Oxidation of Metal-Catechol Complexes as a New Synthesis Route to the High-Quality Ternary Photoelectrodes: A Case Study of Fe2TiO5 Photoanodes”, Dongho LeeValentin Baltazar, Tyler Smart,  Yuan Ping*; Kyoung-Shin Choi*, ACS Applied Materials & Interfaces, 1229275, (2020).

The Coupling of Experiments with Density Functional Theory in the Studies of the Electrochemical Hydrogen Evolution Reaction”, M. Chen, T. Smart, S. Wang, T. Kou, D. Lin, Y. Ping* and Y. Li*, Journal of Materials Chemistry A, 8, 8783, (2020).

Combined Experimental and Theoretical Investigations of n-Type BiFeO3 for Use as a Photoanode in a Photoelectrochemical Cell”, A. RadmilovicT. SmartY. Ping*, K. Choi*, Chemistry of Materials32, 3262, (2020).

Carbon Doping Switching on the Hydrogen Adsorption Activity of NiO for Hydrogen Evolution Reaction,  T. KouM. ChenF. Wu, T. J. Smart, S. Wang, Y. Wu, Y. Zhang, S. Li, S. Lall, Z. Zhang, Y. Liu, J. Guo, G. Wang*, Y. Ping*, and Y. Li*, Nature Communications11, 1–10 (2020).


2019

Carrier Recombination Mechanism at Defects in Wide Band gap Two-dimensional Materials from First principles”, Feng WuTyler J. Smart, Junqing Xu and Yuan Ping*, Physical Review B (Rapid Communications)100, 081407(R), (2019). arXiv:1906.02354

Optical Absorption Induced by Small Polaron Formation in Transition Metal Oxides – The Case of Co3O4”, Tyler J. Smart, Tuan Anh Pham, Yuan Ping*, and Tadashi Ogitsu*, Physical Review Materials (Rapid Communications)3, 102401(R) (2019). arXiv:1909.08653

Combined Theoretical and Experimental Investigations of Atomic Doping to Enhance Photon Absorption and Carrier Transport of LaFeO3 PhotocathodesGarrett P. WheelerValentin Urena BaltazarTyler J. Smart, Andjela Radmilovic, Yuan Ping*, and Kyoung-Shin Choi*, Chemistry of Materials31, 5890 (2019).

Dimensionality and Anisotropicity Dependence of Radiative Recombination in Nanostructured Phosphorene”, Feng Wu, Dario Rocca, and Yuan Ping*, Journal of Materials Chemistry C, (Emerging Investigators themed issue), 7, 12891, (2019). Cover Art.  Preprint: arXiv:1903.11773

Nanowrinkled Carbon Aerogels Embedded with FeN Sites as Effective Oxygen Electrodes for Rechargeable Zinc-Air Battery”, T. He, B. Lu, Y. Chen, Y. Wang, Y. Zhang, J. Davenport, A. Chen, C. Pao ,  M. Liu, Z. Sun, A. Stram, A. Mordaunt, J. Velasco Jr., Y. Ping, Y. Zhang*, and S. Chen*, Research – A Science Partner Journal, 20196813585 (2019).

Oxygen Reduction Reaction Catalyzed by Black Phosphorus-Supported Metal Nanoparticles: Impacts of Interfacial Charge Transfer”, Yi Peng, Bingzhang LuNan Wang, Jia En Lu, Chunhong Li*, Yuan PingShaowei Chen*, ACS Applied Materials &  Interfaces11, 24707 (2019).

Ruthenium atomically dispersed in carbon outperforms platinum toward hydrogen evolution in alkaline media”, Bingzhang Lu, Lin Guo, Feng Wu, Yi Peng, Jia En Lu, Tyler J. Smart, Nan Wang, Y. Zou Finfrock, David Morris, Peng Zhang, Ning Li, Peng Gao, Yuan Ping*, and Shaowei Chen*, Nature Communications10, 631 (2019).


2018

Point of Anchor: Impacts on Interfacial Charge Transfer of Metal Oxide Nanoparticles”, Yi Peng, Bingzhang LuFeng Wu, Fengqi Zhang, Jia En Lu, Xiongwu Kang, Yuan Ping* and Shaowei Chen*, Journal of the American Chemical Society, 140, 15290-15299 (2018).

Spin-optotronic Properties of Organo-metal Halide Perovskites”, Yuan Ping* and Jin Zhang*, Journal of Physical Chemistry Letters9, 5906, (2018) (journal cover).

Combining Landau-Zener Theory and Kinetic Monte Carlo Sampling for Small Polaron Mobility of Doped BiVO4 from First-principles”, Feng Wu and Yuan Ping*Journal of Materials Chemistry A,  6, 20025-20036 (2018).  arXiv:1808.02507

Fundamental Principles for Calculating Charged Defect Ionization Energies in Ultrathin Two-Dimensional Materials”, Tyler J. SmartFeng Wu, Marco Govoni and Yuan Ping*Physical Review Materials2, 124002 (2018).  arXiv:1808.03221

The Role of Point Defects in Enhancing the Conductivity of BiVO4”, Hosung SeoYuan Ping and Giulia Galli*, Chemistry of Materials30, 7793-7802 (2018).

Mechanistic Insights of Enhanced Spin Polaron Conduction in CuO through Atomic Doping”, Tyler J. Smart, Allison CardielFeng Wu, Kyoung-Shin Choi* and Yuan Ping*npj Computational Materials4, 61 (2018).

Unconventional Relation Between Charge Transport and Photocurrent via Boosting Small Polaron Hopping for Photoelectrochemical Water Splitting”, Wenrui Zhang, Feng Wu, Jun Li, Danhua Yan, Jing Tao, Yuan Ping, and Mingzhao Liu*, ACS Energy Letters3, 2232-2239 (2018).

Theoretical and Experimental Insight into the Effect of Nitrogen Doping on Hydrogen Evolution Activity of Ni3S2 in Alkaline Medium”, T. KouT. Smart, B. Yao, I. Chen, D. Thota, Y. Ping*, Y. Li*,  Advanced Energy Materials8, 1703538 (2018).


2017

First-principles Engineering of Charged Defects for Two-dimensional Quantum Technologies”,  F. Wu, A. Galatas, R. Sundararaman, D. Rocca and Y. Ping*, Physical Review Materials (Rapid Communication)1, 071001(R) (2017).  arXiv:1710.00257

Hydrogen evolution reaction catalyzed by ruthenium ion-complexed graphitic-like carbon nitride nanosheets”, Y. Peng, B. Lu, L. Chen, N. Wang, J. Lu, Y. Ping* and S. Chen*, Journal of Materials Chemistry A, 5, 18261, (2017).

Effects of Defects on the Small Polaron Formation and Transport Properties of Hematite from First-Principles CalculationsT. Smart and Y. Ping*Journal of Physics: Condensed Matter29, 394006, (2017).

Nitrogen and Iron-Codoped Carbon Hollow Nanotubules as High-Performance Catalysts toward Oxygen Reduction Reaction: A Combined Experimental and Theoretical Study”, B. LuT. Smart, D. Qin, J. Lu, N. Wang, Li. Chen, Y. Peng, Y. Ping* and S. Chen*, Chemistry of Materials29, 5617, (2017).

First-principles Electrostatic Potentials for Reliable Alignment at Interfaces and DefectsR. Sundararaman* and Y. Ping*The Journal of Chemical Physics146, 104109, (2017).


2016

Modeling Heterogeneous Interfaces for Solar Water Splitting”, T. Pham*, Y. Ping* and G.Galli*, Nature Materials, 16, 401–408 (2017) 

The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO2 (110) Surface, Y. Ping*, R. Nielsen, W. Goddard III*, Journal of the American Chemical Society139, 149-155, (2017).


Papers published prior to start of faculty tenure track:

2015

Energetics and Solvation Effects at the Photoanode/Catalyst Interface:Ohmic Contact versus Schottky Barrier”, Y. Ping*, W. Goddard III* and G.Galli, Journal of the American Chemical Society137, 5264, (2015).

Simultaneous Enhancements in Photon Absorption and Charge Transport of BiVO4 Photoanodes for solar water splitting”, T. Kim, Y. Ping, G. Galli* and K. Choi*Nature Communications, 6, 8769, (2015). (Highlighted in News of University of Chicago)

Solvation Effect on Band Edge Positions of Photocatalysts from First Principles”, Y. Ping*, R. Sundararaman, and W. Goddard IIIPhysical Chemistry Chemical Physics17, 30499, (2015). (Highlighted in the feature article of Joint Center for Artificial Photosynthesis)

Electronic Structure of IrO2: The Role of the Metal d Orbitals”, Y. Ping*, G. Galli, and W. Goddard III*The Journal of Physical Chemistry C119, 11570, (2015).


2014

Optimizing the Band Edges of Tungsten Trioxide for Water Oxidation: a First Principles Study, Y. Ping* and G. GalliJournal of Physical Chemistry C,118, 6019, (2014).


2013

Electronic Excitations in Light Absorbers for Photoelectrochemical Energy Conversion: First Principles Calculations Based on Many Body Perturbation Theory”, Y. Ping, D. Rocca and G. Galli*Chemical Society Reviews42, 2437, (2013).

Synthesis, Photoelectrochemical Properties, and First Principle Study of n-type CuW1-xMoxO4 Electrodes Showing Enhanced Visible Light AbsorptionJ. Hill, Y. Ping, G. Galli*, K. Choi*Energy & Environmental Science (Communication)6, 2440, (2013)

Optical Properties of Tungsten Oxide from First Principles”, Y. Ping*, D. Rocca, G. GalliPhysical Review B87, 165203, (2013).


2012

Ab-initio Calculations of Absorption Spectra of Semiconducting Nanowires within Many Body Perturbation Theory”, Y. Ping*, D. Rocca, D. Lu and G. GalliPhysical Review B85, 035316 (2012).

Solution of the Bethe-Salpeter Equation Without Empty Electronic States: Application to the absorption spectra of Bulk SystemsD. Rocca*, Y. Ping, G. GalliPhysical Review B85, 045116 (2012).

Thermally Stable N2-intercalated WO3 Photoanodes for Water OxidationQ. Mi, Y. Ping, Y. Li, B. Brunschwig, G. Galli*, H. Gray* and N. Lewis*, Journal of the American Chemical Society134, 18318 (2012). (Highlighted in the feature article of CCI Solar)

Tungsten Oxide Clathrates for Water Oxidations: A First Principle Study”, Y. Ping*, Y. Li, F. Gygi, G. GalliChemistry of Materials24, 4252, (2012).


*Corresponding authors of the publications.

†Equal contributions to the publications.

Highlighted authors are group members.