The role of the surface passivation in the mechanical properties of wurtzite InAs and InP nanowires: first-principles calculations

We investigate the effect of surface passivation on the mechanical properties of InAs and InP nanowires (NWs) as a function of diameter using density-functional theory. The unpassivated and pseudohydrogen-passivated NWs are aligned along the [0001] direction of the wurtzite structure and have diamet...

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Bibliographic Details
Published in:European physical journal plus 2022-10, Vol.137 (10), p.1113, Article 1113
Main Authors: Bassotto, Luana Campagnolo, da Silva, Ivana Zanella, dos Santos, Cláudia Lange
Format: Article
Language:English
Subjects:
Applied and Technical Physics
Atomic
Atomic properties
Complex Systems
Condensed Matter Physics
Density functional theory
Equilibrium
First principles
Indium arsenides
Indium phosphides
Lattice parameters
Mathematical analysis
Mathematical and Computational Physics
Mechanical properties
Modulus of elasticity
Molecular
Nanomaterials
Nanowires
Optical and Plasma Physics
Passivity
Physics
Physics and Astronomy
Poisson's ratio
Regular Article
Theoretical
Wurtzite
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Summary:We investigate the effect of surface passivation on the mechanical properties of InAs and InP nanowires (NWs) as a function of diameter using density-functional theory. The unpassivated and pseudohydrogen-passivated NWs are aligned along the [0001] direction of the wurtzite structure and have diameters ranging from 1 to 3 nm, approximately. The equilibrium lattice parameters of the NWs are seen to decrease with decreasing diameter, this reduction being more pronounced for the unpassivated NWs. Moreover, for similar diameters, the equilibrium lattice parameters of the unpassivated NWs, due to the radial expansion of As/P atoms on the surface region, are smaller than that for the pseudohydrogen-passivated NWs. The Young’s modulus of the unpassivated InAs and InP NWs increases as the diameter decreases while that for the pseudohydrogen-passivated NWs an opposite trend was observed. The Poisson’s ratio of the studied NWs, on the other hand, increases with decreasing diameters, and the calculated values for this quantity are almost three times larger for the unpassivated NWs when compared to that of the pseudohydrogen-passivated NWs. This shows that the surface passivation in [0001] WZ InAs and InP NWs has a crucial role in the understanding of the mechanical properties of these systems at nanometric sizes.
ISSN:2190-5444
2190-5444
DOI:10.1140/epjp/s13360-022-03329-8