An unprecedented graphyne allotrope with square symmetry and nodal line semimetallic behavior has been proposed in the two-dimensional (2D) realm. The emergence of the Dirac loop around the high-symmetry points in the presence of both the inversion and time-reversal symmetries is a predominant feature of the electronic band structure of this system. Besides, the structural stability in terms of the dynamic, thermal, and mechanical properties has been critically established for the system. Following the exact analytical model based on the real-space renormalization group scheme and tight-binding approach, we have inferred that the family of 2D nodal line semimetals with square symmetry can be reduced to a universal four-level system in the low-energy limit. This renormalized lattice indeed explains the underlying mechanism responsible for the fascinating emergence of 2D square nodal line semimetals. Besides, the analytical form of the generic dispersion relation of these systems is well supported by our density-functional theory results. Finally, the nontrivial topological properties have been explored for the predicted system without breaking the inversion and time-reversal symmetry of the lattice. We have obtained that the edge states are protected by the nonvanishing topological index, i.e., Zak phase.

Silicene, a silicon counterpart of graphene, has been predicted to possess Dirac fermions. The effective spin–orbit interaction in silicene is quite significant compared to graphene; as a result, buckled silicene exhibits a finite band gap of a few meV at the Dirac point. This band gap can be further tailored by applying in plane strain, an external electric field, chemical functionalization and defects. This special feature allows silicene and its various derivatives as potential candidates for device applications. In this topical review, we would like to explore the transport features of the pristine silicene and its possible nano derivatives. As a part of it, Thermoelectric properties as well as several routes for thermoelectric enhancement in silicene are investigated. Besides, the recent progress in biosensing applications of silicene and its hetero-structures will be highlighted. We hope the results obtained from recent experimental and theoretical studies in silicene will setup a benchmark in diverse applications such as in spintronics, bio-sensing and opto-electronic devices.

In this article, the structural, electronic and thermal transport characteristics of bilayer tetragonal graphene (TG) are systematically explored with a combination of first-principles calculations and machine-learning interatomic potential approaches. Optimized ground state geometry of the bilayer TG structure is predicted and examined by employing various stability criteria. Electronic bandstructure analysis confirmed that bilayer TG exhibits a metallic band structure similar to the monolayer T-graphene structure. Thermal transport characteristics of the bilayer TG structure are explored by analysing thermal conductivity, the Seebeck coefficient, and electrical conductivity. The electronic part of the thermal conductivity shows linearly increasing behaviour with temperature, however the lattice part exhibits the opposite character. The lattice thermal conductivity part is investigated in terms of the three phonon scattering rates and weighted phase space. On the other hand, the Seebeck coefficient goes through a transition from negative to positive values with increasing temperature. The Wiedemann–Franz law regarding electrical transport of the bilayer TG is verified and confirms the universal Lorentz number. Specific heat of the bilayer TG structure follows the Debye model at low temperature and constant behaviour at high temperature. Moreover, the Debye temperature of the bilayer TG structure is verified by ab initio calculations as well as fitting the specific heat data using the Debye model.

Two dimensional transition metal trihalides have drawn attention over the years due to their intrinsic ferromagnetism and associated large anisotropy at nanoscale. The interactions involved in these layered structures are of van der Waals types which are important for exfoliation to different thin samples. This enables one to compare the journey of physical properties from bulk structures to monolayer counterpart. In this topical review, the modulation of electronic, magnetic and optical properties by strain engineering, alloying, doping, defect engineering etc have been discussed extensively. The results obtained by first principle density functional theory calculations are verified by recent experimental observations. The relevant experimental synthesis of different morphological transition metal trihalides are highlighted. The feasibility of such routes may indicate other possible heterostructures. Apart from spintronics based applications, transition metal trihalides are potential candidates in sensing and data storage. Moreover, high thermoelectric figure of merit of chromium trihalides at higher temperatures leads to the possibility of multi-purpose applications. We hope this review will give important directions to further research in transition metal trihalide systems having tunable band gap with reduced dimensionalities.

This work reports a detailed and systematic theoretical study of the anisotropic thermoelectric properties of bulk Germanium Sulfide (GeS) in its orthorhombic Pnma phase. Density functional theory (DFT), employing the generalized gradient approximation (GGA), has been used to examine the structural and electronic band structure properties of bulk GeS. Electronic transport properties have been studied by solving semiclassical Boltzmann transport equations. A machine-learning approach has been used to estimate the temperature-dependent lattice part of thermal conductivity. The study reveals that GeS has a direct band gap of 1.20 eV. Lattice thermal conductivity is lowest along crystallographic a-direction, with a minimum of ∼0.98 Wm ⁻¹ K ⁻¹ at 700 K. We have obtained the maximum figure of merit ( ZT ) ∼ 0.73 at 700 K and the efficiency ∼7.86% in a working temperature range of 300 K–700 K for pristine GeS along crystallographic a-direction.