期刊
PHYSICAL REVIEW MATERIALS
卷 3, 期 3, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.3.034602
关键词
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资金
- FET Open Project SiLAS of the European Commission [735008]
- Marie Sklodowska-Curie Actions [751823]
- Leibniz Supercomputing Centre on SuperMUC [pr62ja]
- Marie Curie Actions (MSCA) [751823] Funding Source: Marie Curie Actions (MSCA)
High-quality defect-free lonsdaleite Si and Ge can now be grown on hexagonal nanowire substrates. These hexagonal phases of group-IV semiconductors have been predicted to exhibit improved electronic and optical properties for optoelectronic applications. While lonsdaleite Si is a well-characterized indirect semiconductor, experimental data and reliable calculations on lonsdaleite Ge are scarce and not consistent regarding the nature of its gap. Using ab initio density-functional theory, we calculate accurate structural, electronic, and optical properties for hexagonal Ge. Given the well-known sensitivity of electronic-structure calculations for Ge to the underlying approximations, we systematically test the performance of several exchange-correlation functionals, including meta-GGA and hybrid functionals. We first validate our approach for cubic Ge, obtaining atomic geometries and band structures in excellent agreement with available experimental data. Then, the same approach is applied to predict electronic and optical properties of lonsdaleite Ge. We portray lonsdaleite Ge as a direct semiconductor with only weakly dipole-active lowest optical transitions, small band gap, huge crystal-field splitting, and strongly anisotropic effectivemasses. The unexpectedly small direct gap and the oscillator strengths of the lowest optical transitions are explained in terms of symmetry and backfolding of energy bands of the diamond structure.
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