Publications

2022
Cho Y, Schleder GR, Larson DT, Brutschea E, Byun K-E, Park H, Kim P, Kaxiras E. Modulation Doping of Single-Layer Semiconductors for Improved Contact at Metal Interfaces. Nano Letters. 2022;22 (23) :9700–9706.
Angeli M, Schleder GR, Kaxiras E. Twistronics of Janus transition metal dichalcogenide bilayers. Physical Review B. 2022;106 (23) :235159.
Hsieh V, Halbertal D, Finney NR, Zhu Z, Gerber E, Pizzochero M, Kucukbenli E, Schleder GR, Angeli M, Watanabe K, et al. Domain-dependent surface adhesion in twisted few-layer graphene: Platform for moiré-assisted chemistry. Nano Letters. 2022;23 (8) :3137-3143. Publisher's VersionAbstract
Twisted van der Waals multilayers are widely regarded as a rich platform to access novel electronic phases thanks to the multiple degrees of freedom available for controlling their electronic and chemical properties. Here, we propose that the stacking domains that form naturally due to the relative twist between successive layers act as an additional ”knob” for controlling the behavior of these systems and report the emergence and engineering of stacking domain-dependent surface chemistry in twisted few-layer graphene. Using mid-infrared near-field optical microscopy and atomic force microscopy, we observe a selective adhesion of metallic nanoparticles and liquid water at the domains with rhombohedral stacking configurations of minimally twisted double bi- and trilayer graphene. Furthermore, we demonstrate that the manipulation of nanoparticles located at certain stacking domains can locally reconfigure the moiré superlattice in their vicinity at the micrometer scale. Our findings establish a new approach to controlling moiré-assisted chemistry and nanoengineering.
Lu JZ, Zhu Z, Angeli M, Larson DT, Kaxiras E. Low-energy moiré phonons in twisted bilayer van der Waals heterostructures. Physical Review B. 2022;106 (14) :144305.
Chaves AS, Larson DT, Kaxiras E, Antonelli A. Out-of-plane thermoelectric performance for p-doped GeSe. Physical Review B. 2022;105 (20) :205201.
Angeli M, Neofotistos G, Mattheakis M, Kaxiras E. Modeling the effect of the vaccination campaign on the COVID-19 pandemic. Chaos, Solitons & Fractals. 2022;154 :111621.
Turkel S, Swann J, Zhu Z, Christos M, Watanabe K, Taniguchi T, Sachdev S, Scheurer MS, Kaxiras E, Dean CR, et al. Orderly disorder in magic-angle twisted trilayer graphene. Science. 2022;376 (6589) :193–199.
2021
Li Q-J, Küçükbenli E, Lam S, Khaykovich B, Kaxiras E, Li J. Development of robust neural-network interatomic potential for molten salt. Cell Reports Physical Science. 2021;2 (3).
Shaidu Y, Küçükbenli E, Lot R, Pellegrini F, Kaxiras E, de Gironcoli S. A systematic approach to generating accurate neural network potentials: The case of carbon. npj Computational Materials. 2021;7 (1) :52.
Halbertal D, Finney NR, Sunku SS, Kerelsky A, Rubio-Verdú C, Shabani S, Xian L, Carr S, Chen S, Zhang C, et al. Moiré metrology of energy landscapes in van der Waals heterostructures. Nature communications. 2021;12 (1) :1–8.
Hesp NCH, Torre I, Rodan-Legrain D, Novelli P, Cao Y, Carr S, Fang S, Stepanov P, Barcons-Ruiz D, Herzig Sheinfux H, et al. Observation of interband collective excitations in twisted bilayer graphene. Nature Physics. 2021;17 (10) :1162–1168.
Tang H, Carr S, Kaxiras E. Geometric origins of topological insulation in twisted layered semiconductors. Physical Review B. 2021;104 (15) :155415.
Zhang X, Tsai K-T, Zhu Z, Ren W, Luo Y, Carr S, Luskin M, Kaxiras E, Wang K. Correlated insulating states and transport signature of superconductivity in twisted trilayer graphene superlattices. Physical Review Letters. 2021;127 (16) :166802.
Devarakonda A, Suzuki T, Fang S, Zhu J, Graf D, Kriener M, Fu L, Kaxiras E, Checkelsky JG. Signatures of bosonic Landau levels in a finite-momentum superconductor. Nature. 2021;599 (7883) :51–56.
Defo RK, Zhang X, Richardson SL, Kaxiras E. Theoretical investigation of charge transfer between the NV- center in diamond and substitutional N and P. Journal of Applied Physics. 2021;130 (15) :155102.
Pizzochero M, Tepliakov NV, Mostofi AA, Kaxiras E. Electrically Induced Dirac Fermions in Graphene Nanoribbons. Nano Letters. 2021;21 (21) :9332–9338.
Ledwith PJ, Khalaf E, Zhu Z, Carr S, Kaxiras E, Vishwanath A. TB or not TB? Contrasting properties of twisted bilayer graphene and the alternating twist n-layer structures (n= 3, 4, 5, ..). arXiv preprint: 2111.11060. 2021.
Chaves AS, Larson DT, Kaxiras E, Antonelli A. Microscopic origin of the high thermoelectric figure of merit of n-doped SnSe. Physical Review B. 2021;104 (11) :115204.
Zhang K, Guo Y, Larson DT, Zhu Z, Fang S, Kaxiras E, Kong J, Huang S. Spectroscopic Signatures of Interlayer Coupling in Janus MoSSe/MoS2 Heterostructures. ACS nano. 2021;15 (9) :14394–14403.
2020
Tritsaris GA, Carr S, Zhu Z, Xie Y, Torrisi SB, Tang J, Mattheakis M, Larson DT, Kaxiras E. Electronic structure calculations of twisted multi-layer graphene superlattices. 2D Materials. 2020;7 (3) :035028.

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