Related papers: Ab initio study of flexoelectricity in MXene monol…
The newly emerged two-dimensional (2D) materials family of MSi2N4, where M is a transition metal atom (i.e., Mo, W, etc.), has the potential to be named after the conventional and very popular transition metal di-chalcogenides (TMDC), which…
Two-dimensional transition metal carbides and nitrides (MXenes) are a perspective group of materials with a broad palette of applications. Surface terminations are a product of the MXene preparation, and post-processing can also lead to…
Motived by experimentally synthesized $\mathrm{MoSi_2N_4}$ (\textcolor[rgb]{0.00,0.00,1.00}{Science 369, 670-674 (2020})), the intrinsic piezoelectricity in monolayer $\mathrm{XSi_2N_4}$ (X=Ti, Zr, Hf, Cr, Mo and W) are studied by density…
Half-metals and spin gapless semiconductors are promising candidates for spintronic applications due to the complete (100%) spin polarization of electrons around the Fermi level. Based on recent experimental and theoretical findings of…
The piezoelectricity of group IV monochalcogenides (MXs, with M = Ge, Sn and X = S, Se) has attracted much attention due to their substantially higher piezoelectric coefficients compared to other 2D materials. However, with increasing layer…
Using full-potential density functional calculations we have investigated the structural and electronic properties of graphene and some of its structural analogues, viz., monolayer (ML) of SiC, GeC, BN, AlN, GaN, ZnO, ZnS and ZnSe. While…
We have examined the electronic structure evolution in transition metal dichalcogenides MX$_2$, where M=Mo,W and X=S,Se and Te. These are generally referred to as van der Waals heterostructures on the one hand, yet one has band gap changes…
Contemporary science is witnessing a rapid expansion of the two-dimensional (2D) materials family, each member possessing intriguing emergent properties of fundamental and practical importance. Using the particle-swarm optimization method…
Transition metal dichalcogenide (TMD) monolayers attract great attention due to their specific structural, electronic and mechanical properties. The formation of their lateral heterostructures allows a new degree of flexibility in…
Two-dimensional transition metal dichalcogenides represent an emerging class of materials exhibiting various intriguing properties, and integration of such materials for potential device applications will necessarily encounter creation of…
Intrinsic electron- and hole-phonon interactions are investigated in monolayer transition metal dichalcogenides MX$_2$ (M=Mo,W; X=S,Se) based on a density functional theory formalism. Due to their structural similarities, all four materials…
We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…
Ferroelectricity is intriguing for its spontaneous electric polarization, which is switchable by an external electric field. Expanding ferroelectric materials to two-dimensional limit will provide versatile applications for the development…
The flexoelectric effect refers to polarization induced in an insulator when a strain gradient is applied. We have developed a first-principles methodology based on density-functional perturbation theory to calculate the elements of the…
Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of…
Modern electromechanical actuators and sensors rely on the piezoelectric effect that linearly couples strain and electric polarization. However, this effect is restricted to materials that lack inversion symmetry. In contrast, the…
The performance limits of monolayer transition metal dichalcogenide transistors are examined with a ballistic MOSFET model. Using ab-initio theory, we calculate the band structures of two-dimensional (2D) transition metal dichalco-genide…
Tuning the electronic and magnetic properties of a material through strain engineering is an effective strategy to enhance the performance of electronic and spintronic devices. Recently synthesized two-dimensional transition metal carbides…
We develop a general and unified first-principles theory of piezoelectric and flexoelectric tensor, formulated in such a way that the tensor elements can be computed directly in the context of density-functional calculations, including…
The use of integrated MicroElectroMechanical systems (MEMS) is recently spread thanks to their improved sensitivity, accuracy and reliability. Accurate preliminary computations born from the need of high precision in the manufacturing…