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

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Abstract

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.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Author’s comment: All data generated during this study are contained in this published article.]

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Acknowledgments

The calculations were performed at the Centro Nacional de Processamento de Alto Desempenho, CENAPAD/Campinas, Brazil. The authors acknowledge financial support from the Brazilian agency FAPERGS and Universidade Franciscana (UFN).

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  1. Área de Ciências Tecnológicas, Universidade Franciscana, 97010-032, Santa Maria, RS, Brazil

    Luana Campagnolo Bassotto, Ivana Zanella da Silva & Cláudia Lange dos Santos

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  1. Luana Campagnolo Bassotto
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Correspondence to Cláudia Lange dos Santos.

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Bassotto, L.C., da Silva, I.Z. & dos Santos, C.L. The role of the surface passivation in the mechanical properties of wurtzite InAs and InP nanowires: first-principles calculations. Eur. Phys. J. Plus 137, 1113 (2022). https://doi.org/10.1140/epjp/s13360-022-03329-8

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