相关论文: On the Atomic Structure of Two-Dimensional Materia…
The layer dependent structural, electronic and vibrational properties of SnS2 and SnSe2 are investigated using first-principles density functional theory (DFT). The in-plane lattice constants, interlayer distances and binding energies are…
Two-dimensional (2D) semiconducting transition metal dichalcogenides such as MoS$_2$ have attracted extensive research interests for potential applications in optoelectronics, spintronics, photovoltaics, and catalysis. To harness the…
The structural asymmetry of two-dimensional (2D) Janus transition metal dichalcogenides (TMDs) produces internal dipole moments that result in interesting electronic properties. These properties differ from the regular (symmetric) TMD…
In the quest for stable 2D arsenic phases, four different structures have been recently claimed to be stable. We show that, due to phonon contributions, the relative stability of those structures differs from previous reports and depends…
A novel crystal configuration of sandwiched S-Mo-Se structure (Janus SMoSe) at the monolayer limit has been synthesized and carefully characterized in this work. By controlled sulfurization of monolayer MoSe2 the top layer of selenium atoms…
Two-dimensional (2D) heterostructures reveal novel physicochemical phenomena at different length scales, that are highly desirable for technological applications. We present a comprehensive density functional theory study of van der Waals…
Common two-dimensional (2D) materials have a layered 3D structure with covalently bonded, atomically thin layers held together by weak van der Waals forces. However, in a recent transmission electron microscopy experiment, atomically thin…
The interlayer coupling in van der Waals heterostructures governs a variety of optical and electronic properties. The intrinsic dipole moment of Janus transition metal dichalcogenides (TMDs) offers a simple and versatile approach to tune…
Two-dimensional materials have attracted considerable attention due to their remarkable electronic, mechanical and optical properties, making them prime candidates for next-generation electronic and optoelectronic applications. Despite…
Controlling magnetism and electronic properties of two-dimensional (2D) materials by purely electrical means is crucial and highly sought for high-efficiency spintronics devices since electric field can be easily applied locally compared…
The asymmetric properties of Janus two-dimensional materials commonly depend on chemical effects, such as different atoms, elements, material types, etc. Herein, based on carbon gene recombination strategy, we identify an intrinsic…
The interactions between different layers in van der Waals heterostructures have a significant impact on the electronic and optical characteristics. By utilizing the intrinsic dipole moment of Janus transition metal dichalcogenides (TMDs),…
Isolated oxygen impurities and fully oxidized structures of four stable two-dimensional (2D) SiS structures are investigated by {\em ab initio} density functional calculations. Binding energies of oxygen impurities for all the four 2D SiS…
The appearance of intrinsic ferromagnetism in 2D materials opens the possibility of investigating the interplay between magnetism and topology. The magnetic anisotropy energy (MAE) describing the easy axis for magnetization in a particular…
We describe a combined experimental and theoretical investigation of shape-morphing structures assembled by actuating composite (Janus) fibers, taking into account multiple relevant factors affecting shape transformations, such as strain…
We investigate the structure formation of amphiphilic molecules at planar walls using density functional theory. The molecules are modeled as (hard) spheres composed of a hydrophilic and hydrophobic part. The orientation of the resulting…
We examine the structural properties of free standing II-VI and III-V semiconductors at the monolayer limit within first principle density functional theory calculations. A non-polar buckled structure was found to be favoured over a polar…
Cathode materials undergo various phase transitions during the charge/discharge process, and the structural transitions significantly affect the battery performance. Although phonon properties can provide a direct clue for structural…
Point defects, often formed during the growth of Janus MoSSe, act as built-in scatterers and affect carrier transport in electronic devices based on Janus MoSSe. In this study, we employ first-principles calculations to investigate the…
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…