Mechanical properties of graphyne and its analogous decorated with Na and Pt

Progress in Research into 2D Graphdiyne-Based Materials

“…Functionalization of GYs will result in many interesting carbon-based materials, varying the band gap and the mechanical property of GYs, and so on . Although the way of functionalizing GYs is still being investigated, there are some theoretical studies of modifying GYs, such as hydrogenation, fluorination, and metal decorated on GYs. ,,,− Besides, there are also some other studies about absorption method, like absorption of polycyclic aromatic hydrocarbons, or small molecules, like boron, halogenated on GYs. , …”

“…on GY sheets provided another possible way to functionalize GYs theoretically (Figure ). ,,,,,− ,,,− It is regarded as a novel way to hold the metal atoms in the molecular pores evenly distributed in the molecular plane of GYs, which is thanks to strong binding energy between the metal atoms and the acetylenic groups for the existence of in-plane π/π* states and proper pore size. According to the calculation results, the binding energies for K, Na, Li, Ti, Sc, and Ca are estimated to be 1.92, 1.82, 2.67, 5.11, 4.85, and 2.41 eV, respectively. , …”

A First-Principles Study of Nonlinear Elastic Behavior and Anisotropic Electronic Properties of Two-Dimensional HfS2

“…To identify the elastic constants, the obtained strain-stress curves from DFT calculations are fitted to the constitutive equations of the continuum theory of elasticity. The second-order elastic constants (C 11 , C 12 , C 12 , and C 66 ) are the representative of the linear elastic response of the structure, while the higher-order (third-, and fourth-s order) constants are essential to the study of nonlinear elastic behavior of materials, as Wei et al [35], Peng et al [32], and Faghihnasiri et al [6][7][8][9] described it completely for Boron nitride, graphene, and borophene monolayers, respectively. To identify the elastic constants, suitable deformations should be selected to facilitate the calculation of these constants directly from the stress-strain curves.…”

“…Graphene is a 2D layer of sp 2 -bonded carbons as the first prototype of 2D layered materials, which is viewed as an ideal material for a wide range of applications including photonics, THz electronics, nonlinear optics, sensors, and transparent electrodes [2][3][4][5]. 2D materials have been intensively researched for the next generation of ultrathin and flexible electronic and optoelectronic devices, including transistors, phototransistors, solar cells, and light-emitting diodes (LEDs) [6][7][8][9]. These materials have historically been one of the most extensively studied classes of materials due to their wealth of significant physical phenomena, which can occur when charge and heat transports are confined to a 2D surface [10][11][12].…”