相关论文: Multiple Control of Few-layer Janus MoSSe Systems
A two-dimensional (2D) material system with both piezoelectricity and ferromagnetic (FM) order, referred to as a 2D piezoelectric ferromagnetism (PFM), may open up unprecedented opportunities for intriguing physics. Inspired by…
Controlled variation of the electronic properties of 2D materials by applying strain has emerged as a promising way to design materials for customized applications. Using first principles density functional theory calculations, we show that…
We report a theoretical study suggesting a novel type of electronic switching effect, driven by the geometrical reconstruction of nanoscale graphene-based junctions. We considered junction struc- tures which have alternative metastable…
Two-dimensional (2D) Janus materials hold a great importance in spintronic and valleytronic applications due to their unique lattice structures and emergent properties. They intrinsically exhibit both an in-plane inversion and out-of-plane…
In this work, we investigate the effect of the stacking sequence in MoS2 multilayer systems on their electron transport properties, through first-principles simulations of structural and electron transport properties. We show that…
In analogy to transition-metal dichalcogenide (TMD) monolayers, which have wide applications in photoelectricity, piezoelectricity and thermoelectricity, Janus MoSSe monolayer has been successfully synthesized by substituting the top Se…
Strain provides an effective means to tune the electrical properties while retaining the native chemical composition of the material. Unlike three-dimensional solids, two-dimensional materials withstand higher levels of elastic strain…
The strain effect on electronic structure and thermoelectric properties of Higher Manganese Silicides (HMSs) Mn4Si7 was studied using Density Functional Theory (DFT) and through solving Boltzman Transport Equation (BTE). We found that the…
We show that when a molecular junction is under an external bias, its properties can not be uniquely determined by the total electron density in the same manner as the density functional theory (DFT) for ground state (GS) properties. In…
The electronic and structural properties of Janus MoSSe/MoX$_2$ (X=S,Se) in-plane heterojunctions, endowed with single-atom vacancies, were studied using density functional theory calculations. The stability of these structures was verified…
Surface and strain engineering are among the cheaper ways to modulate structure property relations in materials. Due to their compositional flexibilities, MXenes, the family of two-dimensional materials, provide enough opportunity for…
{\it Ab initio} density functional theory calculations are performed to investigate the electronic structure of MoS$_2$ armchair nanoribbons in the presence of an external static electric field. Such nanoribbons, which are nonmagnetic and…
Because of their unique and rich physical properties, transition metal dichalcogenides (TMDs) materials have attracted much interest. Many studies suggest that introducing the degree of freedom of anisotropy, which may be brought about by…
The increasing technological control of two-dimensional materials has allowed the demonstration of 2D lateral junctions, which display unique properties that might serve as the basis for a new generation of 2D electronic and optoelectronic…
The effect of strain on the magnetic order and band structure of single-layer CrAsS$_4$ has been investigated by first-principles calculations based on density functional theory. We found that single-layer CrAsS$_4$ was an antiferromagnetic…
The low-energy band structure of few-layer MoS$_2$ is relevant for a large variety of experiments ranging from optics to electronic transport. Its characterization remains challenging due to complex multi band behavior. We investigate the…
We systematically study the effect of high pressure on the structure, electronic structure and transport properties of 2H-MoS$_2$, based on first-principles density functional calculations and the Boltzmann transport theory. Our calculation…
We demonstrate the possibility of engineering the optical properties of transition metal dichalcogenide heterobilayers when one of the constitutive layers has a Janus structure. This has important consequences for the charge separation…
With exceptional electrical and mechanical properties and at the same time air-stability, layered MoSi2N4 has recently draw great attention. However, band structure engineering via strain and electric field, which is vital for practical…
The Janus structure, by combining properties of different transition metal dichalcogenide (TMD) monolayers in a single polar material, has attracted increasing research interest because of their particular structure and potential…