Magnetism of Otherwise Nonmagnetic Elements: From Clusters to Monolayers.

Atomic clusters are known to exhibit properties different from their bulk phase. However, when assembled or supported on substrates, clusters often lose their uniqueness. For example, uranium and coinage metals (Cu, Ag, Au) are nonmagnetic in their bulk.

Solution Processing of Spinel Nickel Cobaltite: Exfoliation Mechanism, Dispersion Stability, and Applications.

The exfoliation of nonlayered materials to mono- or few-layers is of growing interest to realize their full potential for various applications. Nickel cobaltite (NiCoO), which has a spinel crystal structure, is one such nonlayered material with unique properties and has been utilized in a wide range of applications. Herein, NiCoO is synthesized from NiCo- Layered double hydroxides using a topochemical conversion technique.

Insights into selected 2D piezo Rashba semiconductors for self-powered flexible piezo spintronics: material to contact properties.

The new paradigm in electronics consists in realizing the seamless integration of many properties latent in nanomaterials, such as mechanical flexibility, strong spin-orbit coupling (Rashba spin splitting-RSS), and piezoelectricity. Taking cues from the pointers given on 1D ZnO nanowires (20181811-20), the concept can be extended to multifunctional two-dimensional (2D) materials, which can serve as an ideal platform in next-generation electronics such as self-powered flexible piezo-spintronic device. However, a microscopically clear understanding reachable from the state-of-the-art density functional theory-based approaches is a prerequisite to advancing this research domain.

Spin-Current Modulation in Hexagonal Buckled ZnTe and CdTe Monolayers for Self-Powered Flexible-Piezo-Spintronic Devices.

The next-generation spintronic device demands the gated control of spin transport across the semiconducting channel through the replacement of the external gate voltage source by the piezo potential, as experimentally demonstrated in Zhu et al. , , 12 (2), 1811-1820. Consequently, a high level of out-of-plane piezoelectricity together with a large Rashba spin splitting is sought after in semiconducting channel materials.

Conflux of tunable Rashba effect and piezoelectricity in flexible magnesium monochalcogenide monolayers for next-generation spintronic devices.

The coupling of piezoelectric properties with Rashba spin-orbit coupling (SOC) has proven to be the limit breaker that paves the way for a self-powered spintronic device (ACS Nano, 2018, 12, 1811-1820). For further advancement in next-generation devices, a new class of buckled, hexagonal magnesium-based chalcogenide monolayers (MgX; X = S, Se, Te) have been predicted which are direct band gap semiconductors satisfying all the stability criteria. The MgTe monolayer shows a strong SOC with a Rashba constant of 0.

Interfacial hybridization of Janus MoSSe and BX (X = P, As) monolayers for ultrathin excitonic solar cells, nanopiezotronics and low-power memory devices.

In this work, we explored the interfacial two-dimensional (2D) physics and significant advancements in the application prospects of MoSSe monolayer when it is combined with a boron pnictide (BP, BAs) monolayer in a van der Waals heterostructure (vdWH) setup. The constructed vdWHs were found to be mechanically and dynamically stable, and they form type-II p-n heterojunctions. Thus, the photogenerated electron-hole pairs are spatially separated.

Two-dimensional ultrathin van der Waals heterostructures of indium selenide and boron monophosphide for superfast nanoelectronics, excitonic solar cells, and digital data storage devices.

Semiconducting indium selenide (InSe) monolayers have drawn a great deal of attention among all the chalcogenide two-dimensional materials on account of their high electron mobility; however, they suffer from low hole mobility. This inherent limitation of an InSe monolayer can be overcome by stacking it on top of a boron phosphide (BP) monolayer, where the complementary properties of BP can bring additional benefits. The electronic, optical, and external perturbation-dependent electronic properties of InSe/BP hetero-bilayers have been systematically investigated within density functional theory in anticipation of its cutting-edge applications.

Exceptional mechano-electronic properties in the HfN monolayer: a promising candidate in low-power flexible electronics, memory devices and photocatalysis.

The response of the electronic properties of the HfN2 monolayer to external perturbation, such as strain and electric fields, has been extensively investigated using density functional theory calculations for its device-based applications and photocatalysis. The HfN2 monolayer is found to be a semiconductor showing a direct band gap of 1.44 eV, which is widely tunable by 0.

Ultra-low lattice thermal conductivity and giant phonon-electric field coupling in hafnium dichalcogenide monolayers.

Phonons in crystalline solids are of utmost importance in governing its lattice thermal conductivity (k ). In this work, k in hafnium (Hf) dichalcogenide monolayers has been investigated based on ab initio DFT coupled to linearized Boltzmann transport equation together with single-mode relaxation-time approximation. Ultra-low k found in HfS (2.

Superhigh flexibility and out-of-plane piezoelectricity together with strong anharmonic phonon scattering induced extremely low lattice thermal conductivity in hexagonal buckled CdX (XS, Se) monolayers.

Although CdX (X = S, Se) has been mostly studied in the field of photocatalysis, photovoltaics, their intrinsic properties, such as, mechanical, piezoelectric, electron and phonon transport properties have been completely overlooked in buckled CdX monolayers. Ultra-low lattice thermal conductivity [1.08 W mK(0.

Tweaking the Physics of Interfaces between Monolayers of Buckled Cadmium Sulfide for a Superhigh Piezoelectricity, Excitonic Solar Cell Efficiency, and Thermoelectricity.

Interfaces of heterostructures are routinely studied for different applications. Interestingly, monolayers of the same material when interfaced in an unconventional manner can bring about novel properties. For instance, CdS monolayers, stacked in a particular order, are found to show unprecedented potential in the conversion of nanomechanical energy, solar energy, and waste heat into electricity, which has been systematically investigated in this work, using DFT-based approaches.

Interfacing Boron Monophosphide with Molybdenum Disulfide for an Ultrahigh Performance in Thermoelectrics, Two-Dimensional Excitonic Solar Cells, and Nanopiezotronics.

A stable ultrathin 2D van der Waals (vdW) heterobilayer, based on the recently synthesized boron monophosphide (BP) and the widely studied molybdenum disulfide (MoS), has been systematically explored for the conversion of waste heat, solar energy, and nanomechanical energy into electricity. It shows a gigantic figure of merit (ZT) > 12 (4) for p (n)-type doping at 800 K, which is the highest ever reported till date. At room temperature (300 K), ZT reaches 1.

Superhigh out-of-plane piezoelectricity, low thermal conductivity and photocatalytic abilities in ultrathin 2D van der Waals heterostructures of boron monophosphide and gallium nitride.

A stable 2D van der Waals (vdW) heterobilayer, constituted by boron monophosphide (BP) and Gallium Nitride (GaN) monolayers, has been explored for different kinds of energy conversion and nanoelectronics. The nearly matched lattice constants of GaN and BP are commensurate with each other in their lattice structures. The out-of-plane inversion asymmetry coupled with the large difference in atomic charges between the GaN and BP monolayers induces in the heterobilayer a giant out-of-plane piezoelectric coefficient (|d33|max ≈ 40 pm V-1), which is the highest ever reported in 2D materials of a finite thickness.