Alloying two-dimensional VSiN to realize an ideal half-metal towards spintronic applications.

Modulating the electronic properties of VSiN with high Curie temperature to realize an ideal half-metal is appealing towards spintronic applications. Here, by using first-principles calculations, we propose alloying the VSiN monolayer via substitutive doping of transition metal atoms (Sc-Ni, Y-Mo) at the V site. We find that the transition metal atom (except the Ni atom) doped VSiN systems have dynamical and thermal stability.

Regulating the electronic properties of the WGeN monolayer by adsorption of 4d transition metal atoms towards spintronic devices.

We study the regulation of the electronic and spin transport properties of the WGeN monolayer by adsorbing 4d transition metal atoms (Y-Cd) using density functional theory combined with non-equilibrium Green's function. It is found that the adsorption of transition metal atoms (except Pd, Ag and Cd atoms) can introduce a magnetic moment into the WGeN monolayer. Among the transition metal atoms, the adsorption of Nb and Rh atoms transforms WGeN from a semiconductor to a half-metal and a highly spin-polarized semiconductor, respectively.

Two-dimensional MoSiAs-based field-effect transistors integrating switching and gas-sensing functions.

Multifunctional nanoscale devices integrating multiple functions are of great importance for meeting the requirements of next-generation electronics. Herein, using first-principles calculations, we propose multifunctional devices based on the two-dimensional monolayer MoSiAs, where a single-gate field-effect transistor (FET) and FET-type gas sensor are integrated. After introducing the optimizing strategies, such as underlap structures and dielectrics with a high dielectric constant (), we designed a 5 nm gate-length MoSiAs FET, whose performance fulfilled the key criteria of the International Technology Roadmap for Semiconductors (ITRS) for high-performance semiconductors.

Schottky diodes based on blue phosphorene nanoribbon homojunctions.

Diodes have been widely studied as one of the most commonly used electronic components in circuits, and it is important to find diodes with an excellent rectification performance. Herein, we investigate the electronic and transport properties of Schottky contact diodes based on zigzag hydrogenated blue phosphorene nanoribbons, by employing density functional theory combined with the non-equilibrium Green's function. It is found that the adsorption of transition metal atoms Sc/Cr/Ti and Ni on the top site of blue phosphorene nanoribbons leads to metallic and semiconducting properties, respectively.

An ultra-sensitive gas sensor based on a two-dimensional manganese porphyrin monolayer.

The development of highly sensitive, low-power consuming, stable and recyclable gas sensing devices at room temperature has become an important solution for environmental safety detection. Utilizing a two-dimensional metalloporphyrin monolayer for gas sensing is appealing due to its large specific surface area and high surface activity. A two-dimensional manganese porphyrin monolayer (2DMnPr) is selected from 2D metalloporphyrins with 3d metal centers due to its semi-metallicity to explore its gas sensing properties.

Anisotropic interfacial properties of monolayer CN field effect transistors.

Monolayer C2N is promising for next-generation electronic and optoelectronic applications due to its appropriate band gap and high carrier efficiency. However, relative studies have been held back due to the lack of high-quality electrode contacts. Here, we comprehensively study the electronic and transport properties of monolayer C2N with a series of electrode materials (Al, Ti, Ni, Cu, Ag, Pt, V2C, Cr2C and graphene) by using the nonequilibrium Green's function (NEGF) method combined with density functional theory (DFT).

Surface decoration of phosphorene nanoribbons with 4d transition metal atoms for spintronics.

The recent production of phosphorene nanoribbons provides a platform for designing phosphorene-based high-speed electronic devices. Introducing a magnetic moment to phosphorene nanoribbons for spintronics application is attractive. Based on density functional theory combined with the non-equilibrium Green's function method, the electronic, magnetic and spin-polarized transport properties of phosphorene nanoribbons modified by adsorption and substitutional doping of 4d transition metal atoms (Y, Zr, Nb and Mo) are investigated systematically.

Pervasive Ohmic contacts of monolayer 4-hT graphdiyne transistors.

Monolayer (ML) graphdiyne, a two-dimensional semiconductor with appropriate band gap and high carrier mobility, is a promising candidate for channel material in field effect transistors (FETs). Using density functional theory combined with non-equilibrium Green's function method, we systematically investigate the contact and transport properties of graphdiyne FETs with various electrodes, including metals (Cu, Au, Ni, Al and Ag) and MXenes (CrC, TaC and VC). Strong interaction can be found between ML graphdiyne and the Cu, Ni and MXenes electrodes with indistinguishable band structure of ML graphdiyne, while weak or medium interaction exists in the contacts of ML graphdiyne and the Au, Al and Ag electrodes where the band structure of ML graphdiyne remains intact.

Surface engineering of phosphorene nanoribbons by transition metal heteroatoms for spintronics.

Modulating the electronic and magnetic properties of phosphorene is important for fabricating multi-functional electronic and spintronic devices. Employing density functional theory combined with the non-equilibrium Green's function, we systematically investigate the electronic, magnetic and transport properties of hydrogenated armchair phosphorene nanoribbons chemically modified by 3d transition metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co and Ni). With chemical adsorption of transition metal atoms, the phosphorene nanoribbons exhibit excellent spin-polarized transport properties.