Horizons of modern molecular dynamics simulation in digitalized solid freeform fabrication with advanced materials

S Goel, M Knaggs, G Goel, XW Zhou… - Materials Today …, 2020 - Elsevier
Our ability to shape and finish a component by combined methods of fabrication including
(but not limited to) subtractive, additive, and/or no theoretical mass-loss/addition during the …

Investigation of the deposition mechanism of Cu seed layer atoms on the Ta (001) surface from the atomic perspective

B Zhao, R Li, Y Huang, Y Xi, Z Tian, S Wang - Applied Surface Science, 2025 - Elsevier
Ta barrier layers are commonly used in microelectronic devices to prevent direct Cu-Si
contact. To better understand the deposition mechanism of Cu seed layers on Ta barriers …

Investigating the potential of earth-abundant ZnSnxGe1-xN2 alloys for quantum well solar cells

A Laidouci, PK Dakua, DK Panda, S Kashyap - Micro and Nanostructures, 2023 - Elsevier
Abstract Zinc Tin Germanium Nitride (ZnSn x Ge 1-x N 2) alloys, which consist of the ternary
nitrides ZnSnN 2 and ZnGeN 2, are notable for being earth-abundant materials that offer …

Atomistic Insights on Surface Quality Control via Annealing Process in AlGaN Thin Film Growth

Q Peng, Z Ma, S Cai, S Zhao, X Chen, Q Cao - Nanomaterials, 2023 - mdpi.com
Aluminum gallium nitride (AlGaN) is a nanohybrid semiconductor material with a wide
bandgap, high electron mobility, and high thermal stability for various applications including …

Effect of indium doping on motions of< a>-prismatic edge dislocations in wurtzite gallium nitride

C Chen, F Meng, P Ou, G Lan, B Li… - Journal of Physics …, 2019 - iopscience.iop.org
The influences of indium doping on dynamics of< a>-prismatic edge dislocation along
shuffle plane in wurtzite GaN have been investigated employing classical molecular …

Molecular dynamics simulations of AlN deposition on GaN substrate

L Zhang, H Yan, K Sun, S Liu, Z Gan - Molecular Physics, 2019 - Taylor & Francis
In this work, we investigated the deposition of AlN film on GaN substrate by using molecular
dynamics (MD) simulations. The effects of GaN substrate surface, growth temperature, and …

Effect of substrate surface on deposition of AlGaN: a molecular dynamics simulation

L Zhang, H Yan, G Zhu, S Liu, Z Gan, Z Zhang - Crystals, 2018 - mdpi.com
The growth of AlGaN has been extensively studied, but corresponding research related to
the effect of AlN substrate surface has rarely been reported in literature. In this article, the …

Phonon transport across rough AlGaN/GaN interfaces with varying Al–Ga atomic ratios

C Yang, J Wang, Z Li, L Liu, Z Fu, JY Yang - Applied Physics Letters, 2024 - pubs.aip.org
Exploring interfacial thermal transport of a heterojunction interface is crucial to achieving
advanced thermal management for gallium nitride-based high electron mobility transistor …

Molecular Dynamics Study of Heteroepitaxial Growth of HgCdTe on Perfect and Dislocated (211) B CdZnTe Substrates

N Hew, D Spagnoli, L Faraone - ACS Applied Electronic Materials, 2021 - ACS Publications
The presence of threading dislocations in the depletion region of Hg1–x Cd x Te detectors
remains a problem due to its negative impact on the electrical and electronic properties of …

Vapor deposition growth of SiC crystal on 4H-SiC substrate by molecular dynamics simulation

K Wu, Q Mei, H Liu, S Zhou, B Gao, C Li, S Liu, L Wan - Crystals, 2023 - mdpi.com
Due to the lack of appropriate experimental methods for imaging the evolution of the
microstructure of materials at the growth conditions, our understanding of the physical …