Phase stability of monolayer Si_1−xGe_xalloys with a Dirac cone

Abstract

Phase stability and electronic properties of two-dimensional Si1-xGex alloys are investigated via the first-principles method in combination with the cluster expansion and Monte Carlo simulations. The calculated composition-temperature phase diagram...

Prediction of 2D IV–VI semiconductors: auxetic materials with direct bandgap and strong optical absorption

“…23,24 Since the synthesis of new 2D materials is timeconsuming and costly, the theoretical calculation is of great utility. Some new 2D materials such as 2D magnetic MSi 2 C x N 4−x (M = Cr, Mo, and W; x = 1 and 2), 25 anisotropic MBs (M = Cr, Mn or Fe; B = boron), 26 CrX 3 (X = I, Br, and Cl), 27 tetragonal and hexagonal boron nitride, 28 graphene-like Si 1−x Ge x , 29 α′-boron sheet, 30 and B 2 X 3 (X = Se and Te) photocatalysts 31 are theoretically predicted by different theoretical schemes, which present a set of unique functional properties. [32][33][34] Recently, auxetic materials characterized by negative Poisson's ratios (NPRs) have attracted tremendous research attention from both fundamental science and practical application points of view.…”

An Investigation of Monolayer As1−xPx Solid Solutions: From a Theoretical Perspective

“…[46][47][48] Moreover, As 1−x P x with an increasing x possess more stiffness due to the fact that the single atomic layer structure with higher buckling height is always more susceptible to deformation by in-plane strain. [49] According to the definitions, the mechanical properties including Young's moduli and Poisson ratios can be calculated from the stiffness components. [50] Figure S3 in the Supporting Information illustrates the polar diagram of Young's moduli and Poisson ratio derived from the experimentally relevant relaxed-ion elastic stiffness coefficients for both αand β-As 1−x P x solid solutions.…”