Theoretical investigation of the growth of GaAs on Si(001), Si(110), Si (111), Si(113) and Si(331)

被引：0

作者：

Alanis, J. ^{[1
]}

Gutierrez-Ojeda, S. J. ^{[2
]}

Mendez-Camacho, R. ^{[3
]}

Cruz-Hernandez, E. ^{[1
]}

机构：

[1] Univ Autonoma San Luis Potosi, Coordinac Innovac & Aplicac Ciencia & Tecnol CIAC, Ave Sierra Leona 550, San Luis Potosi 78210, Slp, Mexico

[2] Univ Nacl Autonoma Mexico, Ctr Nanociencias & Nanotecnol, Km 107 Carretera Tijuana Ensenada, Ensenada 22800, BC, Mexico

[3] Dept Fis, CINVESTAV IPN, Ave IPN 2508, Mexico City 07360, Mexico

来源：

SURFACES AND INTERFACES | 2024年 / 44卷

关键词：

GaAs; Crystal growth; Si surface; DFT; EPITAXIAL-GROWTH; ELECTRONICS; SILICON; SURFACE; ENERGY;

D O I：

10.1016/j.surfin.2023.103792

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The atomic structure of the first atomic layers of GaAs over Si(hhl) substrates were studied by ab initio calculations employing the density functional theory (DFT). Layered converged Si(hhl) supercells were used to investigate the interfacial interaction with the first Ga/GaAs and As/GaAs layers. Formation energies and volumetric charge densities differences confirms the stronger tendency of the As atoms, compared to Ga atoms, to form bonds with the different Si(hhl) surfaces. We confirm the reported experimental order sequence Si(111) > Si(001) > Si(110) in internal crystal structure quality of GaAs growth via the calculation of the interfacial energy, work of adhesion and total charge transfer. From this work, we expand the sequence in internal crystal structure quality as Si(111) > Si(331) >= Si(001) > Si(113) >= Si(110).

引用

页数：7

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