The role of the surface passivation in the mechanical properties of wurtzite InAs and InP nanowires: first-principles calculations
Área de Ciências Tecnológicas, Universidade Franciscana, 97010-032, Santa Maria, RS, Brazil
Accepted: 22 September 2022
Published online: 7 October 2022
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  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  WZ InAs and InP NWs has a crucial role in the understanding of the mechanical properties of these systems at nanometric sizes.
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