Two-dimensional (2D) materials
We study the structure and electronic and optical properties of low-dimensional, nano-scale systems; examples of such systems include carbon nanotubes, graphene nanoflakes and nanowires. Recent advances in this field include the production of single layers of metal-dichalcogenides (like MoS2, WSe2, etc.) which have semiconducting character, and their combination with graphene (a semi-metal) or hexagonal boron nitride (h-BN, an insulator) layers.
Recent Publications in 2D Materials
2022
Chaves A, Larson D, Kaxiras E, Antonelli A. Out-of-plane thermoelectric performance for p-doped GeSe. Physical Review B. 2022;105(20):205201. doi:10.1103/PhysRevB.105.205201
Chaves A, Larson D, Kaxiras E, Antonelli A. Out-of-plane thermoelectric performance for p-doped GeSe. Physical Review B. 2022;105(20):205201. doi:10.1103/PhysRevB.105.205201
2021
Chaves A, Larson D, Kaxiras E, Antonelli A. Microscopic origin of the high thermoelectric figure of merit of n-doped SnSe. Physical Review B. 2021;104(11):115204. doi:10.1103/PhysRevB.104.115204
Chaves A, Larson D, Kaxiras E, Antonelli A. Microscopic origin of the high thermoelectric figure of merit of n-doped SnSe. Physical Review B. 2021;104(11):115204. doi:10.1103/PhysRevB.104.115204
Zhang K, Guo Y, Larson D, 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. doi:10.1021/acsnano.1c03779
Zhang K, Guo Y, Larson D, 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. doi:10.1021/acsnano.1c03779
Pizzochero M, Tepliakov N, Mostofi A, Kaxiras E. Electrically Induced Dirac Fermions in Graphene Nanoribbons. Nano Letters. 2021;21(21):9332–9338. doi:10.1021/acs.nanolett.1c03596
Pizzochero M, Tepliakov N, Mostofi A, Kaxiras E. Electrically Induced Dirac Fermions in Graphene Nanoribbons. Nano Letters. 2021;21(21):9332–9338. doi:10.1021/acs.nanolett.1c03596
2020
Chaves A, Antonelli A, Larson D, Kaxiras E. Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation. Physical Review B. 2020;102(12):125116. doi:10.1103/PhysRevB.102.125116
Chaves A, Antonelli A, Larson D, Kaxiras E. Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation. Physical Review B. 2020;102(12):125116. doi:10.1103/PhysRevB.102.125116
Members working on this topic:
Daniel T. Larson
dtlarson@g.harvard.eduResearch Scientist
Daniel uses density functional theory and molecular dynamics simulations to support experimental studies of novel materials, particularly twisted moiré systems. Recent work has focused on first-principles studies of atomic and electronic properties of...
