The mechanical properties and strain effect on the electronic properties of III-nitride monolayers: ab-initio study

Tensile Mechanical Behavior and the Fracture Mechanism in Monolayer Group-III Nitrides XN (X= Ga, In): Effect of Temperature and Point Vacancies

“…The anisotropic elastic modulus behavior of XN in both chiral directions is caused by differences in bond alignments and bond stretching. Similar anisotropic elastic modulus behavior of XN was seen in ab initio calculations, where the reported elastic modulus for GaN was found to be 106.586 and 105.846 N/m, respectively, in the armchair and zigzag directions. In addition, the values for InN were 61.619 and 62.158 N/m, respectively.…”

“…Since the exfoliation of graphene, , the very first two-dimensional (2D) materials with a honeycomb structure, a new milestone has been achieved to solve the failure problems of NEMS by using the extraordinary mechanical strength of graphene. , However, the zero electronic band gap of graphene is a major limitation in all of these prospects and triggered the scientists to invent other monolayer systems with comparable behavior like graphene. Recently, monolayer group III-nitrides XN (X = Ga, In) have shown promising potential in nanoscale device fabrication owing to their outstanding electronic, piezoelectric, optical, thermal, and mechanical properties. − Although the fabrication of monolayer XN from its bulk counterpart was a great challenge, recently, using the graphene encapsulation technique and molecular beam epitaxy method, the experimental fabrication of monolayer XN has been done. − Moreover, employing a surface-confined nitridation technique, micrometer-sized 2D-GaN has been synthesized recently. , InN-based nanostructures , are also improving day by day. Therefore, the application prospects of monolayer XN in the field of NEMS such as nanoenergy harvesting, energy storage, sensing, and piezotronics are exciting, and the investigation of the mechanical properties at different circumstances attracts great attention.…”

A First-Principles Investigation of InSiN2 Monolayer: A Novel Two-Dimensional Material with Enhanced Stability and Tunable Vibrational and Electronic Properties

“…)/C 11 . The calculated Y 2D value for InSiN 2 monolayer is 298 N/m which is smaller than the theoretical value (491 N/m) for elastic modulus of MoSi 2 N 4 crystal 20 and larger than those obtained value for h-InN (62 N/m) 66 and InSe (42 N/m) monolayers. 67 The replacement of the Mo atom with two vertically covalently bonded In−In atoms significantly affects the material's mechanical properties, leading to a reduction in the Y 2D .…”

“…We further computed the Poisson’s ratio (ν = C 12 / C 11 ), defined as the transverse contraction strain to the longitudinal extension strain in the direction of applied force. The calculated ν is found to be 0.34, exceeding the predicted values for MoSi 2 N 4 (0.28) and InSe (0.29), but smaller than h-InN (0.59), implying the ductile character of the structure . This indicates that the InSiN 2 monolayer is more responsive to induced uniaxial strain, and compared with MoSi 2 N 4 and InSe 2D crystals, a longer contraction is observed in the perpendicular direction for the same applied uniaxial strain.…”

Defect-induced modifications in electronic and thermoelectric properties of pentagonal PdX2 (X = Se, S) monolayers

“…A large number of 2D materials have been experimentally synthesized and/or theoretically predicted such as graphene [31], elemental analogues of graphene: silicene [32], germanene, stanene [33], and phosphorene [34], III-V binary monolayers [35], group III-nitride monolayers [36], chalcogenides [37,38], dichalcogenides [39], boron nitride [40,41] and transition metal dichalcogenides [42,43]. Among these materials, the 2D transition metal di-chalcogenides (TMDCs) [42,[44][45][46] are being investigated for a wide range of applications including valleytronics [47], piezoelectronics [48] thermoelectrics [49] and optoelectronics [43,50].…”