Xihong Peng

Superior mechanical flexibility of phosphorene and few-layer black phosphorus

Recently, fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to significantly modify the electronic properties of phosphorene and few-layer black phosphorus. In this work, we employed first principles density functional theory calculations to explore the mechanical properties of phosphorene, including ideal tensile strength and critical strain. It was found that a monolayer phosphorene can sustain tensile strain up to 27% and 30% in the zigzag and armchair directions, respectively. This enormous strain limit of phosphorene results from its unique puckered crystal structure. We found that the tensile strain applied in the armchair direction stretches the pucker of phosphorene, rather than significantly extending the P-P bond lengths. The compromised dihedral angles dramatically reduce the required strain energy. Compared to other 2D materials, such as graphene, phosphorene demonstrates superior flexibility with an order of magnitude smaller Youngs modulus. This is especially useful in practical large-magnitude-strain engineering. Furthermore, the anisotropic nature of phosphorene was also explored. We derived a general model to calculate the Youngs modulus along different directions for a 2D system.

Strain-engineered direct-indirect band gap transition and its mechanism in two-dimensional phosphorene

Recently fabricated two-dimensional phosphorene crystal structures have demonstrated great potential in applications of electronics. In this paper, strain effect on the electronic band structure of phosphorene was studied using first-principles methods including density functional theory (DFT) and hybrid functionals. It was found that phosphorene can withstand a tensile stress and strain up to 10 N/m and 30%, respectively. The band gap of phosphorene experiences a direct-indirect-direct transition when axial strain is applied. A moderate −2% compression in the zigzag direction can trigger this gap transition. With sufficient expansion (+11.3%) or compression (−10.2% strains), the gap can be tuned from indirect to direct again. Five strain zones with distinct electronic band structure were identified, and the critical strains for the zone boundaries were determined. Although the DFT method is known to underestimate band gap of semiconductors, it was proven to correctly predict the strain effect on the electronic properties with validation from a hybrid functional method in this work. The origin of the gap transition was revealed, and a general mechanism was developed to explain energy shifts with strain according to the bond nature of near-band-edge electronic orbitals. Effective masses of carriers in the armchair direction are an order of magnitude smaller than that of the zigzag axis, indicating that the armchair direction is favored for carrier transport. In addition, the effective masses can be dramatically tuned by strain, in which its sharp jump/drop occurs at the zone boundaries of the direct-indirect gap transition.

Edge effects on the electronic properties of phosphorene nanoribbons

Two dimensional few-layer black phosphorus crystal structures have recently been fabricated and have demonstrated great potential in electronic applications. In this work, we employed first principles density functional theory calculations to study the edge and quantum confinement effects on the electronic properties of the phosphorene nanoribbons (PNR). Different edge functionalization groups, such as H, F, Cl, OH, O, S, and Se, in addition to a pristine case were studied for a series of ribbon widths up to 3.5 nm. It was found that the armchair-PNRs (APNRs) are semiconductors for all edge groups considered in this work. However, the zigzag-PNRs (ZPNRs) show either semiconductor or metallic behavior in dependence on their edge chemical species. Family 1 edges (i.e., H, F, Cl, OH) form saturated bonds with P atoms in the APNRs and ZPNRs, and the edge states keep far away from the band gap. However, Family 2 edges (pristine, O, S, Se) form weak unsaturated bonds with the pz orbital of the phosphorus atoms and bring edge states within the band gap of the ribbons. For the ZPNRs, the edge states of Family 2 are present around the Fermi level within the band gap, which close up the band gap of the ZPNRs. For the APNRs, these edge states are located at the bottom of the conduction band and result in a reduced band gap.

Electronic properties of strained Si/Ge core-shell nanowires

We investigated the electronic properties of strained Si/Ge core-shell nanowires along the [110] direction using first principles calculations based on density-functional theory. The diameter of the studied core-shell wire is up to 5 nm. We found the band gap of the core-shell wire is smaller than that of both pure Si and Ge wires with the same diameter. This reduced band gap is ascribed to the intrinsic strain between Ge and Si layers, which partially counters the quantum confinement effect. The external strain is further applied to the nanowires for tuning the band structure and band gap. By applying sufficient tensile strain, we found the band gap of Si-core/Ge-shell nanowire with diameter larger than ∼3 nm experiences a transition from direct to indirect gap.

Strain modulated band gap of edge passivated armchair graphene nanoribbons

First principles calculations were performed to study strain effects on band gap of armchair graphene nanoribbons (AGNRs) with different edge passivation, including H, O, and OH group. The band gap of the H-passivated AGNRs shows a nearly periodic zigzag variation under strain. For O and OH passivation, the zigzag patterns are significantly shifted by a modified quantum confinement due to the edges. In addition, the band gap of the O-passivated AGNRs experiences a direct-to-indirect transition with sufficient tensile strain (∼5%). The indirect gap reduces to zero with further increased strain.

Strain-modulated electronic properties of Ge nanowires: A first-principles study

We used density-functional theory based first-principles simulations to study the effects of uniaxial strain and quantum confinement on the electronic properties of germanium nanowires along the [110] direction, such as the energy gap and the effective masses of the electron and hole. The diameters of the nanowires being studied are up to

Engineering the work function of armchair graphene nanoribbons using strain and functional species: a first principles study

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Band structure of Si/Ge core–shell nanowires along the [110] direction modulated by external uniaxial strain

. As shown in our calculations, the Ge [110] nanowires possess a direct band gap, in contrast to the nature of an indirect band gap in bulk. We discovered that the band gap and the effective masses of charge carries can be modulated by applying uniaxial strain to the nanowires. These strain modulations are size dependent. For a smaller wire

First-principles study of the effects of polytype and size on energy gaps in SiC nanoclusters

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Engineering direct-indirect band gap transition in wurtzite GaAs nanowires through size and uniaxial strain

, the band gap is almost a linear function of strain; compressive strain increases the gap while tensile strain reduces the gap. For a larger wire