Tuning the indirect–direct band gap transition of SiC, GeC and SnC monolayer in a graphene-like honeycomb structure by strain engineering: a quasiparticle GW study

Lü, Tie-Yu; Liao, Xian; Wang, Hui‐Qiong; Zheng, Jin‐Cheng

doi:10.1039/c2jm30915g

Cited by 237 publications

(100 citation statements)

References 50 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Since these predictions have already been confirmed for 2D Si [11], BN [4] and ZnO [13], the experimental synthesis of graphene-like SiC monolayer (MLSiC) is expected in near future. The available theoretical studies based on the Pseudo-Potential (Pseudo-Pot) and Projector-Augmented-Wave Potential (PAW-Pot) methods do not give a clear picture of the band gap of ML-SiC, since both indirect [6,[14][15][16][17] and direct [16][17][18][19][20] band gaps have been reported. Further, indirect-to-direct band gap transition has been reported [14] for bi-axially strained ML-SiC without any investigation of the effect of biaxial strain on the structure of ML-SiC.…”

Section: Introductionmentioning

confidence: 98%

Strain-engineered band parameters of graphene-like SiC monolayer

Behera¹,

Mukhopadhyay²

2014

AIP Conference Proceedings

View full text Add to dashboard Cite

Section: Introductionmentioning

confidence: 98%

Strain-engineered band parameters of graphene-like SiC monolayer

Behera¹,

Mukhopadhyay²

2014

AIP Conference Proceedings

View full text Add to dashboard Cite

“…Later, silicene and germanene were synthesized on Ag and Au substrates [8,9]. Theoretical studies went further to include compounds of group-IV elements, as well as compounds of III-V and II-VI elements, in the study of stability; the majority of them were shown to form stable SL honeycomb structures [10][11][12][13]. Other manifolds of zinc-blende compounds, such as tetragonal and V shaped, were also predicted [14].…”

Section: Introductionmentioning

confidence: 99%

Stable single-layer structure of group-V elements

2016

View full text Add to dashboard Cite

In addition to stable single-layer buckled honeycomb and washboard structures of group-V elements (or pnictogens P, As, Sb, and Bi) we show that these elements can also form two-dimensional, single-layer structures consisting of buckled square and octagon rings. An extensive analysis comprising the calculation of mechanical properties, vibration frequencies, and finite-temperature ab initio molecular dynamics confirms that these structures are dynamically and thermally stable and suitable for applications at room temperature and above. All these structures are semiconductors with a fundamental band gap, which is wide for P but decreases with increasing row number. The effect of the spin-orbit coupling decreases the band gap and is found to be crucial for Sb and Bi. These results are obtained from first-principles calculations based on density functional theory.

show abstract

“…The mechanical property of a material is an important parameter for the application of the material 38 . For example, the knowledge of mechanical properties servers as a guidance in strain engineering, which is an important way to tune the physical and chemistry properties of materials [39][40][41][42][43][44][45][46] . To date, the strain-dependent mechanical properties of borophane have not been reported, and would be the focus of the present study.…”

Section: Introductionmentioning

confidence: 99%

High anisotropy of fully hydrogenated borophene

Wang

Lü

Wang

et al. 2016

Phys. Chem. Chem. Phys.

Self Cite

113

View full text Add to dashboard Cite

We have studied the mechanical properties and phonon dispersions of fully hydrogenated borophene (borophane) under strains by first principles calculations. Uniaxial tensile strains along the a-and b-direction, respectively, and biaxial tensile strain have been considered. Our results show that the mechanical properties and phonon stability of borophane are both highly anisotropic. The ultimate tensile strain along the a-direction is only 0.12, but it can be as large as 0.30 along the b-direction. Compared to borophene and other 2D materials (graphene, graphane, silicene, silicane, h-BN, phosphorene and MoS 2 ), borophane presents the most remarkable anisotropy in inplane ultimate strain, which is very important for strain engineering. Furthermore, the phonon dispersions under the three applied strains indicate that borophane can withstand up to 5% and 15% uniaxial tensile strain along the a-and b-direction, respectively, and 9% biaxial tensile strain, indicating that mechanical failure in borophane is likely to originate from phonon instability.

show abstract

Tuning the indirect–direct band gap transition of SiC, GeC and SnC monolayer in a graphene-like honeycomb structure by strain engineering: a quasiparticle GW study

Cited by 237 publications

References 50 publications

Strain-engineered band parameters of graphene-like SiC monolayer

Strain-engineered band parameters of graphene-like SiC monolayer

Stable single-layer structure of group-V elements

High anisotropy of fully hydrogenated borophene

Contact Info

Product

Resources

About