Mechanical responses of two-dimensional MoTe2; pristine 2H, 1T and 1T′ and 1T′/2H heterostructure

Abstract

Transition metal dichalcogenides (TMD) are currently among the most interesting twodimensional (2D) materials due to their outstanding properties. MoTe 2 involves attractive polymorphic TMD crystals which can exist in three different 2D atomic lattices of 2H, 1T and 1T', with diverse properties, like semiconducting and metallic electronic characters.Using the polymorphic heteroepitaxy, most recently coplanar semiconductor/metal (2H/1T') few-layer MoTe 2 heterostructures were experimentally synthesized, highly promising to build circuit components for next generation nanoelectronics. Motivated by the recent experimental advances, we conducted first-principles calculations to explore the mechanical properties of single-layer MoTe 2 structures. We first studied the mechanical responses of pristine and single-layer 2H-, 1T-and 1T'-MoTe 2 . In these cases we particularly analyzed the possibility of engineering of the electronic properties of these attractive 2D structures using the biaxial or uniaxial tensile loadings. Finally, the mechanical-failure responses of 1T'/2H-MoTe 2 heterostructure were explored, which confirms the remarkable strength of this novel 2D system.

Theoretical realization of two-dimensional M3(C6X6)2 (M = Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X = O, S, Se) metal–organic frameworks

“…It is also worth noting that according to the Griffth theory [56], the tensile strength of a densely packed material is around one tenth of the elastic modulus (UTS≈E/10). We remind that this ratio, for pristine graphene, MoS 2 , MoTe 2 , bucked borophene and silicene were reported to be, 8 [3], ~11 [57], ~7-10 [58], ~12-17 [59] and ~9 [55], respectively. As compared in the We also examined the thermal stability of predicted 2D MOFs by conducting the AIMD simulations for 15 ps.…”

Vertical Heterophase for Electrical, Electrochemical, and Mechanical Manipulations of Layered MoTe2

“…A representative way of manipulating the polymorphs, particularly for group 6 TMDs (e.g., MoS 2 ), is chemical intercalation of electron‐donating alkali metals, such as Li, Na, and K, into the TMDs . Phase engineering by chemical intercalation has provided breakthroughs in various areas: improving the contact resistance of 2D field effect transistors, efficient exfoliation of the TMDs down to a monolayer, and improving the mechanical properties and electrochemical catalytic activity (e.g., hydrogen evolution reaction, HER) . In those studies, a key feature is the formation of mixed phase structures by inhomogeneous chemical phase transition in the TMDs .…”

2D Materials and Heterostructures at Extreme Pressure

“…[58] In the past decade, a majority of 2D ultrathin materials involving transition metal dichalcogenides (TMDs, e.g., MoS 2 , MoSe 2 , WSe 2 , WS 2 , TiS 2 , TaS 2 , etc. ), [49,[59][60][61] BN, [21][22][23][24][25][26]35,[62][63][64][65][66][67][68][69][70][71] BP, [72][73][74][75][76][77][78][79][80][81][82][83][84] 2D organic crystals (e.g., 2D small molecular and polymers), [85][86][87][88][89][90][91][92][93][94][95] 2D perovskites, [96][97][98][99]…”

“…[127] The investigations of 2D TMDs under external stimulus provoke their versatile applications in future electronic and optoelectronic devices. [51,83,125,[128][129][130] Due to the graphene-level high mobility and tunable bandgap (0.3 eV (bulk) to 2.0 eV (monolayer) [31,73] ), [72][73][74][76][77][78][79][80][81][82] black phosphorous has attracted widespread attention. Although BP has narrow bandgaps that variate from mid-infrared to near-infrared wavelengths, it overcomes the drawbacks of gapless-graphene and relatively large-bandgap TMD semiconductors.…”