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Register a new userHelium Incorporation Stabilized Direct-gap Silicides
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The search of direct-gap Si-based semiconductors is of great interest due to the potential application in many technologically relevant fields. This work examines the incorporation of He as a possible route to form a direct band gap in Si. Structure predictions and first-principles calculations have shown that He reacts with Si at high pressure, to form the stable compounds Si2He and Si3He. Both compounds have host-guest structures consisting of a channel-like Si host framework filled with He guest atoms. The Si frameworks in two compounds could be persisted to ambient pressure after removal of He, forming two pure Si allotropes. Both Si-He compounds and both Si allotropes exhibit direct or quasi-direct band gaps of 0.84-1.34 eV, close to the optimal value (~1.3 eV) for solar cell applications. Analysis shows that Si2He with an electric-dipole-transition allowed band gap possesses higher absorption capacity than diamond cubic Si, which makes it to be a promising candidate material for thin-film solar cell.
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Inducing magnetism into topological insulators is intriguing for utilizing exotic phenomena such as the quantum anomalous Hall effect (QAHE) for technological applications. While most studies have focused on doping magnetic impurities to open a gap at the surface-state Dirac point, many undesirable effects have been reported to appear in some cases that makes it difficult to determine whether the gap opening is due to the time-reversal symmetry breaking or not. Furthermore, the realization of the QAHE has been limited to low temperatures. Here we have succeeded in generating a massive Dirac cone in a MnBi2Se4 /Bi2Se3 heterostructure which was fabricated by self-assembling a MnBi2Se4 layer on top of the Bi2Se3 surface as a result of the co-deposition of Mn and Se. Our experimental results, supported by relativistic ab initio calculations, demonstrate that the fabricated MnBi2Se4 /Bi2Se3 heterostructure shows ferromagnetism up to room temperature and a clear Dirac-cone gap opening of ~100 meV without any other significant changes in the rest of the band structure. It can be considered as a result of the direct interaction of the surface Dirac cone and the magnetic layer rather than a magnetic proximity effect. This spontaneously formed self-assembled heterostructure with a massive Dirac spectrum, characterized by a nontrivial Chern number C = -1, has a potential to realize the QAHE at significantly higher temperatures than reported up to now and can serve as a platform for developing future topotronics devices.
We present an ab initio full-potential linearized augmented plane-wave (FLAPW) study of the structural and electronic properties of the two bulk unstable compounds FeSi (CsCl structure) and FeSi$_2$ (CaF$_2$ structure) which have recently been grown by molecular beam epitaxy on Si(111). We obtain equilibrium bulk lattice constants of 2.72 AA and 5.32 AA for FeSi and FeSi$_2$, respectively. The density of states (DOS) of FeSi agrees well with experiment, and shows metallic behavior. In agreement with a previous calculation the DOS of FeSi$_2$ shows a large density of $d$-states at the Fermi level, explaining the instability of the bulk phase. The electron charge distributions reveal a small charge transfer from Si to Fe atomic spheres in both compounds. While in FeSi the Fe-Si bond is indeed partially ionic, we show that in FeSi$_2$ the electron distribution corresponds to a covalent charge accumulation in the Fe-Si bond region. The reversed order of $d$-bands in FeSi with respect to FeSi$_2$ is understood in terms of crystal field splitting and Fe-Fe nearest neighbor $dd$-interactions in the CsCl structure, and a strong Si $p$/Fe $d$ bonding in the fluorite structure, respectively.
The monolayer Gallium sulfide (GaS) was demonstrated as a promising two-dimensional semiconductor material with considerable band gaps. The present work investigates the band gap modulation of GaS monolayer under biaxial or uniaxial strain by using Density functional theory calculation. We found that GaS monolayer shows an indirect band gap that limits its optical applications. The results show that GaS monolayer has a sizable band gap. The uniaxial strain shifts band gap from indirect to direct in Gallium monochalcogenides (GaS). This behavior, allowing applications such as electroluminescent devices and laser. The detailed reasons for the band gap modulation are also discussed by analyzing the projected density of states (PDOS). It indicates that due to the role of p$_y$ orbital through uniaxial strain become more significant than others near the Fermi level. The indirect to direct band gap transition happen at $varepsilon$=-10y$%$. Moreover, by investigating the strain energy and transverse response of structures under uniaxial strain, we show that the GaS monolayer has the Poissons ratio of 0.23 and 0.24 in the zigzag (x) and armchair (y) directions, respectively. Thus, we conclude that the isotropic nature of mechanical properties under strain.
We demonstrate the crossover from indirect- to direct band gap in tensile-strained germanium by temperature-dependent photoluminescence. The samples are strained microbridges that enhance a biaxial strain of 0.16% up to 3.6% uniaxial tensile strain. Cooling the bridges to 20 K increases the uniaxial strain up to a maximum of 5.4%. Temperature-dependent photoluminescence reveals the crossover to a fundamental direct band gap to occur between 4.0% and 4.5%. Our data are in good agreement with new theoretical computations that predict a strong bowing of the band parameters with strain.
Exotic massless fermionic excitations with non-zero Berry flux, other than Dirac and Weyl fermions, could exist in condensed matter systems under the protection of crystalline symmetries, such as spin-1 excitations with 3-fold degeneracy and spin-3/2 Rarita-Schwinger-Weyl fermions. Herein, by using ab initio density functional theory, we show that these unconventional quasiparticles coexist with type-I and type-II Weyl fermions in a family of transition metal silicides, including CoSi, RhSi, RhGe and CoGe, when the spin-orbit coupling (SOC) is considered. Their non-trivial topology results in a series of extensive Fermi arcs connecting projections of these bulk excitations on side surface, which is confirmed by (010) surface electronic spectra of CoSi. In addition, these stable arc states exist within a wide energy window around the Fermi level, which makes them readily accessible in angle-resolved photoemission spectroscopy measurements.
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