相关论文: Strain-Induced Changes of Electronic and Optical P…

Recently, we reported [M. Wagner et al., J. Mater. Res. 26, 1886 (2011)] transport measurements on the semiconducting intermetallic system RuIn3 and its substitution derivatives RuIn_{3-x}A_{x} (A = Sn, Zn). Higher values of the…

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…

Mechanical stability of the ZnIn2X4 monolayers. The ZnIn2S4 and ZnIn2Se4 are semiconductors with direct band gaps of 3.94 and 2.77 eV, respectively whereas the ZnIn2Te4 shows an indirect band gap of 1.84 eV at the G0W0 level. The optical…

Zinc phosphorus trisulfide (ZnPS$_3$), a promising material for photocatalysis and energy storage, is shown in this study to exhibit remarkable stability under extreme conditions. We explore its optical and structural properties under high…

Here we report the structural, elastic, bonding, thermo-mechanical, optoelectronic and superconducting state properties of recently discovered XIr3 (X = La, Th) superconductors utilizing the density functional theory (DFT). The elastic,…

In the search of high-temperature superconductivity one option is to focus on increasing the density of electronic states. Here we study both the normal and $s$-wave superconducting state properties of periodically strained graphene, which…

ZrTe$_5$ is considered a potential candidate for either a Dirac semimetal or a topological insulator in close proximity to a topological phase transition. Recent optical conductivity results motivated a two-band model with a conical…

Transition metal dichalcogenides (TMDs) are layered materials that have a semiconducting phase with many advantageous optoelectronic properties, including tightly bound excitons and spin-valley locking. In Tungsten-based TMDs, spin and…

We compute from first principles the electronic, vibrational, and transport properties of four known MXenes compound : Ti3C2, Ti3C2F2, Ti3C2(OH)2, and Ti2CF2. We study the effect of different surface terminations and monosheet thickness on…

Janus MXenes, a new category of two-dimensional (2D) materials, shows promising potential for advances in optoelectronics, spintronics and nanoelectronics. Our theoretical investigations not only provide interesting insights but also…

Currently, superconductivity in two-dimensional (2D) materials is a hot topic of research owing to their potential technological applications. Here, we report observation of superconductivity in a 2D Nb2C MXene with transition temperature…

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…

The Zhang-Rice (ZR) state is a strongly hybridized bound state formed by the transition metal and oxygen atoms. The spin-fluctuations within the ZR state are known to play an important role in high-$T_\mathrm{c}$ superconductivity in…

Atomically thin two-dimensional semiconducting transition metal dichalcogenides (TMDs) can withstand large levels of strain before their irreversible damage occurs. This unique property offers a promising route for control of the optical…

Two-dimensional semiconductors have attracted considerable interest for integration into emerging quantum photonic networks. Strain engineering of monolayer transition-metal dichalcogenides (ML-TMDs) enables the tuning of light-matter…

Interest in the application of thermoelectric devices for renewable energy has risen over the past decade. In this paper, we calculate the transport properties of various configurations of the transition metal dichalcogenide (TMD) MSe$_2$…

We present a comprehensive first-principles study of hydrogenated M2X (M = Mo, V, Zr; X = C, N) MXene monolayers, focusing on their structural stability, electronic properties, and superconducting behavior. Structural optimizations combined…

As a new type of topological materials, ZrTe5 shows many exotic properties under extreme conditions. Utilizing resistance and ac magnetic susceptibility measurements under high pressure, while the resistance anomaly near 128 K is completely…

Strain is ubiquitous in solid-state materials, but despite its fundamental importance and technological relevance, leveraging externally applied strain to gain control over material properties is still in its infancy. In particular, strain…

Two-dimensional (2D) superconductors attracted growing interest in condensed-matter physics research. In this work, we explore the superconducting properties of surface-functionalized, out-of-plane ordered double transition-metal MXenes…