Impact of surface passivation of III-V elements on Si (001) substrate based on absolute surface and barrier energy calculations
Résumé
Considering the cheap and larger substrate advantages offered by standard Si industrial processes, the integration of III-V compound semiconductors on Si (001) substrates is a way of dramatically reducing the manufacturing cost of many devices. Elucidation of surface passivation is one of the key parameters during wetting-property studies and heterogeneous epitaxy, as it fundamentally controls the growth and physical properties of composite materials and devices for photonics, electronics, or energy harvesting applications [1-3] . In this work, with the use of Density Functional Theory (DFT), we analyze the surface passivation behavior of H and III-Vs on Si by determining the absolute surface energies, and barrier energies (using nudged elastic band method). This approach is anticipated to be useful for numerous different associations of surface passivation [3,4] . We finally provide quantitative evidence using DFT simulations that the nature of monoatomic layer that forms on the substrate surface can have a significant impact on the general description of surface passivation as well as the wetting-properties and epitaxial growth of the III-V semiconductor heterostructure on Si.
[1] I. Lucci et al., Physical Review Materials 2 (6), 060401 (R), (2018).
[2] I. Lucci et al., Advanced Functional Materials, 28(30):1801585, (2018).
[3] L. Pedesseau et al., arXiv preprint arXiv:2303.15566 (2023).
[4] C. Cornet et al., Phys. Rev. Mater. 4, 053401 (2020).
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