327 citations · 1.6k across the 18 of their papers we have counts for
10 papers · 1 filter
Towards coarse-grained elasticity of single-layer Covalent Organic Frameworks
Alexander Croy, Antonios Raptakis, David Bodesheim +2
Two-dimensional covalent organic frameworks (2D COFs) are an interesting class of 2D materials since their reticular synthesis allows the tailored design of structures and function…
Understanding the UV luminescence of zinc germanate: The role of native defects
Jaime Dolado, Ruth Martínez-Casado, Pedro Hidalgo +6
Achieving efficient and stable ultraviolet emission is a challenging goal in optoelectronic devices. Herein, we investigate the UV luminescence of zinc germanate Zn2GeO4 microwires…
Combined molecular dynamics and phase-field modelling of crack propagation in defective graphene
Arne Claus Hansen-Dörr, Lennart Wilkens, Alexander Croy +3
In this work, a combined modelling approach for crack propagation in defective graphene is presented. Molecular dynamics (MD) simulations are used to obtain material parameters (Yo…
A Structural Insight into Mechanical Strength of Graphene-like Carbon and Carbon Nitride Networks
Obaidur Rahaman, Bohayra Mortazavi, Arezoo Dianat +2
Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomater…
Metamorphosis in Carbon Network: From Penta-Graphene to Biphenylene under Uniaxial Tension
Obaidur Rahaman, Bohayra Mortazavi, Arezoo Dianat +2
The power of polymorphism in carbon is vividly manifested by the numerous applications of carbon-based nano-materials. Ranging from environmental issues to biomedical applications,…
Borophene as an anode material for Ca, Mg, Na or Li ion storage: A first-principle study
B Mortazavi, A Dianat, O Rahaman +2
Borophene, the boron atom analogue to graphene, being atomic thick have been just recently experimentally fabricated. In this work, we employ first-principles density functional th…
Application of silicene, germanene and stanene for Na or Li ion storage: A theoretical investigation
B Mortazavi, A Dianat, G Cuniberti +1
Silicene, germanene and stanene likely to graphene are atomic thick material with interesting properties. We employed first-principles density functional theory (DFT) calculations…
First-principles investigation of mechanical properties of silicene, germanene and stanene
B Mortazavi, O Rahaman, M Makaremi +3
Two dimensional allotropes of group IV substrates including silicene, germanene and stanene have recently attracted considerable attention in nanodevice fabrication industry. These…
Mechanical responses of borophene sheets: A first-principles study
B Mortazavi, O Rahaman, A Dianat +1
Recent experimental advances for the fabrication of various borophene sheets introduced new structures with a wide prospect of applications. Borophene is the boron atoms analogue o…
Ab initio study of element segregation and oxygen adsorption on PtPd and CoCr binary alloy surfaces
Arezoo Dianat, Janina Zimmermann, Nicola Seriani +3
The segregation behavior of the bimetallic alloys PtPd and CoCr in the case of bare surfaces and in the presence of an oxygen ad-layer has been studied by means of first-principles…