Zobrazeno 1 - 10
of 1 304
pro vyhledávání: '"Prezhdo, Oleg V."'
Autor:
Zhang, Changwei, Zhong, Yang, Tao, Zhi-Guo, Qing, Xinming, Shang, Honghui, Lan, Zhenggang, Prezhdo, Oleg V., Gong, Xin-Gao, Chu, Weibin, Xiang, Hongjun
Non-adiabatic molecular dynamics (NAMD) simulations have become an indispensable tool for investigating excited-state dynamics in solids. In this work, we propose a general framework, N$^2$AMD which employs an E(3)-equivariant deep neural Hamiltonian
Externí odkaz:
http://arxiv.org/abs/2408.06654
Autor:
Edwards, Patrick J., Stuart, Sean, Farmer, James T., Shi, Ran, Long, Run, Prezhdo, Oleg V., Kresin, Vitaly V.
Publikováno v:
J. Phys. Chem. Lett. 14, 6414-6421 (2023)
Nanostructured electronic devices, such as those based on graphene, are typically grown on top of the insulator SiO2. Their exposure to a flux of small size-selected silver nanoparticles has revealed remarkably selective adhesion: the graphene channe
Externí odkaz:
http://arxiv.org/abs/2307.06407
A two-dimensional (2D) monolayer of a novel ternary nitride Zn2VN3 is computationally designed, and its dynamical and thermal stability is demonstrated. A synthesis strategy is proposed based on experimental works on production of ternary nitride thi
Externí odkaz:
http://arxiv.org/abs/2301.11897
Publikováno v:
Journal of Chemical Physics; 8/14/2024, Vol. 161 Issue 6, p1-13, 13p
Application of the nonadiabatic molecular dynamics (NAMD) approach is severely limited to studying carrier dynamics in the momentum space, since a supercell is required to sample the phonon excitation and electron-phonon (e-ph) interaction at differe
Externí odkaz:
http://arxiv.org/abs/2210.00529
Autor:
Kistanov, Andrey A., Shcherbinin, Stepan A., Ustiuzhanina, Svetlana V., Huttula, Marko, Cao, Wei, Nikitenko, Vladimir R., Prezhdo, Oleg V.
The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3 and 2D B2C4P2, has been predicted based on the density functional theory calculations. It has been shown that these materials possess structural and thermodynamic stability.
Externí odkaz:
http://arxiv.org/abs/2104.01610
Defects are inevitably present in two-dimensional (2D) materials and usually govern their various properties. Here a comprehensive density functional theory-based investigation of 7 kinds of point defects in a recently produced {\gamma} allotrope of
Externí odkaz:
http://arxiv.org/abs/2103.07328
Publikováno v:
Journal of Chemical Physics; 3/21/2024, Vol. 160 Issue 11, p1-9, 9p
Autor:
Tomko, John A., Runnerstrom, Evan L., Wang, Yi-Siang, Nolen, Joshua R., Olson, David H., Kelley, Kyle P., Cleri, Angela, Nordlander, Josh, Caldwell, Joshua D., Prezhdo, Oleg V., Maria, Jon-Paul, Hopkins, Patrick E.
Energy and charge transfer across metal-semiconductor interfaces are the fundamental driving forces for a broad range of applications, such as computing, energy harvesting, and photodetection. However, the exact roles and physical separation of these
Externí odkaz:
http://arxiv.org/abs/2005.10179
Recently we proposed that defect tolerance in the hybrid perovskites is due to their characteristic low-frequency lattice phonon modes that decrease the non-adiabatic coupling and weaken the overlap between the free carrier and defect states [Sci. Ad
Externí odkaz:
http://arxiv.org/abs/2004.12559