The Kioupakis Group

Computational Materials Physics & Discovery

What We Do

Our group develops and applies high-performance first-principles computational methods to study the properties of functional materials. Our goal is to understand and predictively model the properties of materials for electronic, optoelectronic, and magnetic devices.

Who We Are

We come from a variety of backgrounds, including Materials Science, Physics, Chemistry, and Engineering. Students pursue degrees in Materials Science & Engineering, Applied Physics, and Electrical Engineering and joint degrees in Scientific Computing as well as graduate certificate programs offered by the Rackham Graduate School.

Where We Are

We are located in the Materials Science & Engineering department of the University of Michigan, Ann Arbor. Our proximity to experimental groups with access to state-of-the-art facilities at the College of Engineering puts us at the forefront of cutting-edge collaborations.

Group News

June 2022. Tiernan Baucom joins the group. Tiernan graduated from the North Carolina State University, and her research focuses on the modeling of oxide semiconductors. Welcome Tiernan!

June 2022. Kyle was awarded the Best Oral Presentation Award for the EN01 Silicon for Photovoltaics symposium at the MRS Spring meetin. Congratulations Kyle!

April 2022. Congratulations to Sieun, Logan, and Jihang for their article on the Effects of local compositional and structural disorder on vacancy formation in entropy-stabilized oxides from first-principles that was published as an Open Access article in npj Computational Materials, in collaboration with Prof. John Heron.

April 2022. Congratulations to Woncheol for his collaborative article on the Scalable Synthesis of Monolayer Hexagonal Boron Nitride on Graphene with Giant Bandgap Renormalization that was published in Advanced Materials, in collaboration with a team lead by Prof. Zetian Mi.

April 2022. Zihao successfully defends his thesis. Congratulations Dr. Deng!

March 2022. Our group is excited to attend and present at the 2022 APS March Meeting. Our work will be highlighted in the following talks:

In addition, Amanda will be presenting her undergraduate research at the University of California, Berkeley with Prof. Kristin Persson on Quantifying uncertainty in DFT energy corrections. We are looking forward to many exciting scientific discussions!

February 2022. Yuxuan Wang joins the group. His joint computational and experimental research (with Prof. Poudeu) focuses on the synthesis and properties of copper chalcogenide semiconductors. Welcome Yuxuan!

January 2022. Congratulations to Xiao for being awarded a DCOMP Travel award for the APS March 2022 Meeting

November 2021. Our group publishes an Invited Review Paper on the Theoretical characterization and computational discovery of ultra-wide-band-gap semiconductors with predictive atomistic calculations, which will appear in the focus issue of the Journal of Materials Research on Ultra-wide Bandgap Materials, Devices, and Systems.

October 2021. Congratulations to Woncheol for his paper on Dielectric Engineering for Manipulating Exciton Transport in Semiconductor Monolayers that was accepted in Nano Letters, in collaboration with the group of Prof. Parag Deotare.

September 2021. Congratulations to Malhar for his article on Cation-size mismatch as a predictive descriptor for structural distortion, configurational disorder, and valence-band splitting in II-IV-N2 semiconductors that was published in Applied Physics Letters. Malhar is starting his PhD studies in the MSE Department at Stanford this Fall. Congratulations!

September 2021. Three new PhD students join the group. Amanda Wang joins us from the University of California, Berkeley. Her research focuses on method development for quantum processes in materials. Mahlet Molla graduated from Rice University, and she will focus on the modeling of ferroelectic nitride alloys. Yujie Liu joins us from the University of Science and Technology of China, and he will be working on dilute nitride alloys for photocatalysis. Welcome Yujie, Mahlet, and Amanda!

August 2021. Two articles from the group are featured on journal covers. The work by Nocona and Kelsey on the Effect of stacking orientation on the electronic and optical properties of polar 2D III-nitride bilayers (in collaboration with Dr. Mingfei Zhang and Prof. Liang Qi at the University of Michigan) is featured on a supplementary cover of the Journal of Physical Chemistry C. In addition, Nocona's work on the Phonon- and defect-limited electron and hole mobility of diamond and cubic boron nitride is featured on the cover of Applied Physics Letters. Congratulations to all coauthors, and to Woncheol for creating the beautiful graphics!

August 2021. Nick wins a Graduate Fellowship from the MICDE Institute. Congratulations!

July 2021. Congratulations to Sieun, Kelsey, Kyle, Jihang, Nocona, and Zihao for their Perspective article on the Predictive Discovery of Ambipolarly Dopable Ultra-Wide-Band-Gap Semiconductors: the Case of Rutile GeO2 that was published as an Editor's pick in Applied Physics Letters. This work was performed in collaboration with Profs. John Heron, Pierre F. P. Poudeu, and Zetian Mi at the University of Michigan, and Dr. Hanjong Paik at the Cornell PARADIM Facility

June 2021. Manos coorganizes the 2021 Virtual School on Electron-Phonon Physics and the EPW code. Thanks to Kyle and Xiao for helping with the hands-on exercises on phonon-assisted optics. Here you can find the school notes and lecture recordings.

May 2021. Congratulations to Zihao for his paper on the semiconducting nature and unintentional dopants in LaN, which was published in AIP Advances.

May 2021. Congratulations to Nocona for successfully defending his thesis!

April 2021. Congratulations to Sieun and Jihang for their collaborative publication on high-entropy oxide memristors in Advanced Electronic Materials, in collaboration with the groups of Profs. John Heron, Wei Lu, and Jamie Phillips.

March 2021. Manos presents an on-line seminar at the Berlin-based Leibniz-ScienceCampus "GraFOx" on Oxide electronics.

March 2021. The group presented talks at the APS March Meeting. Manos gave an invited talk on the Computational Discovery of Ultra-Wide-Band-Gap Semiconductors. Contributed talks were presented by Kyle, Nocona, Woncheol, Xiao, Nick, Zihao, and Sieun.

February 2021. Our collaborative project on artificial photosynthesis lead by Prof. Zetian Mi is awarded a MURI project by the Department of Defense.

January 2021. Manos presents invited talks at the 2nd Berkeley Excited States Conference (BESC2021) and at the Electronic Materials and Applications (EMA2021) Conference.

December 2020. Congratulations to Nick and Zihao for their Applied Physics Letters article on the mobility of AlGaN.

November 2020. Congratulations to Kyle, Kelsey, and Sieun for their Applied Physics Letters article on their computational discovery of high electron and hole mobility in rutile GeO2.

September 2020. Two papers from our group are listed among the "Top Cited Research in Semiconductors" published in Applied Physics Letters:

September 2020. Congratulations to Sieun, Kelsey, and Nocona for their Applied Physics Letters article on the thermal conductivity of rutile GeO2, in collaboration with the Heron and Poudeu groups.

August 2020. Emily and Matt joined the group. Welcome!

July 2020. Congratulations to Zihao, Logan, and Guangsha for their Chemistry of Materials article and supplementary cover on high-entropy chalcogenides, in collaboration with the Poudeu group. Full story.

April 2020. The presentations for the cancelled APS March Meeting are available on The Bulletin of the APS. Xiao, Nocona, Zihao, Woncheol, Sieun & Kyle planned to present.

April 2020. Congrats to Kyle and Kelsey, whose work on the optical properties of cubic boron arsenide has been published in APL

February 2020. Manos and a team of collaborators from the Michigan MSE and EECS Departments receive a $1 million grant form the W. M. Keck Foundation to work on quantum nanotechnologies

January 2020. Congrats to Kyle, Sieun, and Zihao for publishing their work on boron arsenide heterostructures in npj Computational Materials

January 2020. Welcome to Dr. Xiao Zhang who is joining us as a post-doc! Xiao graduated with a Ph.D. in Mechanical Engineering from the Schleife group at UIUC.

December 2019. Congrats to Kelsey for winning the Richard and Eleanor Towner Prize for Outstanding PhD Research. She was one of three college of engineering students to win this prestigious designation.

March 2019. Manos is selected as the inaugural recipient of the Karl F. and Patricia J. Betz Family Faculty Scholar Award in MSE

May 2019. Congratulations to Kyle for receiving the DOE Computational Science Graduate Fellowship [fellow profile].

January 2017. Manos is the recipient of the College of Engineering 1938E award for junior faculty.