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The class of two-dimensional carbides and nitrides known as MXenes exhibit remarkable electronic properties. Tailoring these properties, however, requires an in-depth understanding of the band structure and Fermi-surface topology. Surface…
Two-dimensional transition metal carbides and nitrides (MXenes) have gained popularity in fields such as energy storage, catalysis, and electromagnetic interference due to their diverse elemental compositions and variable surface…
Phase transitions of two-dimensional materials and their heterostructures enable many applications including electrochemical energy storage, catalysis, and memory; however, the nucleation pathways by which these transitions proceed remain…
The family of two-dimensional transition metal carbides, so called MXenes, has recently found new members with ordered double transition metals M$'_2$M$"$C$_2$, where M$'$ and M$"$ stand for transition metals. Here, using a set of…
MXenes and MBenes, which are two-dimensional (2D) transition metal carbides/nitrides and borides, have been extensively studied for their impressive properties. Recently, we reported a family of transition metal sulfides MSene (M2S) with…
Single- and few-layer transition metal dichalcogenides have recently emerged as a new family of layered crystals with great interest, not only from the fundamental point of view, but also because of their potential application in ultrathin…
(2D) lateral heterostructures (LH) combining Ti$_2$C and Ta$_2$C MXenes were investigated by means of first-principles calculations. Our structural and elastic properties calculations show that the lateral Ti$_2$C/Ta$_2$C heterostructure…
Two-dimensional (2D) heterostructures reveal novel physicochemical phenomena at different length scales, that are highly desirable for technological applications. We present a comprehensive density functional theory study of van der Waals…
The two-dimensional compound group of MXenes, which exhibit unique optical, electrical, chemical, and mechanical properties, are an exceptional class of transition metal carbides and nitrides. In addition to traditional applications in…
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…
Correlated oxides and related heterostructures are intriguing for developing future multifunctional devices by exploiting their exotic properties, but their integration with other materials, especially on Si-based platforms, is challenging.…
We investigate excitons in stacked transition metal dichalcogenide (TMDC) layers under perpendicularly applied electric field, herein MoSe$_2$/WSe$_2$ van der Waals heterostructures. Band structures are obtained with density functional…
Van der Waals heterostructures have promised the realisation of artificial materials with multiple physical phenomena such as giant optical nonlinearities, spin-to-charge interconversion in spintronics and topological carrier protection, in…
The marriage between a two-dimensional layered material (2DLM) and a complex transition metal oxide (TMO) results in a variety of physical and chemical phenomena that would not have been achieved in either material alone. Interesting recent…
The emerging interest in van der Waals heterostructures as new materials for opto-electronics and photonics poses questions about their stability and structure-property relations. In the framework of density-functional and many-body…
Multiferroic van der Waals (vdW) heterostrucutres offers an exciting route towards novel nanoelectronics and spintronics device technology. Here we investigate the electronic and transport properties of multiferroic vdW heterostructure…
The chemical flexibility of metal-organic frameworks (MOFs) offers an ideal platform to tune structure and composition for specific applications, from gas sensing to catalysis and from photoelectric conversion to energy storage. This…
An anisotropic interlayer force field that describes the interlayer interactions in homogeneous and heterogeneous interfaces of group-VI transition metal dichalcogenides (MX2 where M = Mo, W and X = S, Se) is presented. The force field is…
Two-dimensional (2D) magnetic semiconductors are a key focus in developing next-generation information storage technologies. MXenes, as emerging 2D early transition metal carbides and nitrides, offer versatile compositions and tunable…
MAX phases are a family of layered, hexagonal-structure ternary carbides or nitrides of a transitional metal and an A-group element. What makes this type of material fascinating and potentially useful is their remarkable combinations of…