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Charged defects in 2D materials have emerging applications in quantum technologies such as quantum emitters and quantum computation. Advancement of these technologies requires rational design of ideal defect centers, demanding reliable…
Density functional theory (DFT) calculations are used to study the magnetic and ferroelectric properties of Sr$_{1-x}$Ba$_{x}$MnO$_3$, with focus on $x=0.5$, under isotropic volume expansion/compression and biaxial strain. Our results…
Two-dimensional gallium nitride (2D-GaN) has great potential in power electronics and optoelectronics. Heat dissipation is a critical issue for these applications of 2D-GaN. Previous studies showed that higher-order phonon-phonon scattering…
The hexagonal boron nitride (hBN) encapsulation has been widely used in the electronics applications of 2D materials to improve device performance by protecting 2D materials against contamination and degradation. It is often assumed that…
Two-dimensional (2D) transition metal dinitride (HfN2) has been studied for their optoelectronic, piezoelectric, and thermoelectric properties. Both monolayer and bilayer of HfN2 were studied using density functional theory (DFT) and…
The corrosion of metallic surfaces poses significant challenges across industries such as petroleum, energy, and biomedical sectors, leading to structural degradation, safety risks, and substantial maintenance costs. Traditional organic and…
Hexagonal boron nitride (h-BN) is a promising two-dimensional insulator with a large band gap and low density of charged impurities that is isostructural and isoelectronic with graphene. Here we report the chemical and atomic-scale…
The thermophysical properties of supported and free-standing nanomaterials would be different due to the substrate effect. To determine the thermophysical properties of supported 2D nanomaterials, this paper developed a two-step…
The doping of lighter non-metals like boron and nitrogen into graphene represents a promising advancement in the field of nano-electronic devices, particularly in the development of field-effect transistors (FETs). These doped…
Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we…
Recently hybridized monolayers consisting of hexagonal boron nitride (h-BN) phases inside graphene layer have been synthesized and shown to be an effective way of opening band gap in graphene monolayers [1]. In this letter, we report an ab…
Polymer composites with thermally conductive nanoscale filler particles, such as graphene and hexagonal boron nitride (h-BN), are promising for certain heat transfer applications. While graphene-polymer composites have been extensively…
Hexagonal boron nitride (hBN) has emerged as a promising two-dimensional (2D) material for many applications in photonics. Although its linear and nonlinear optical properties have been extensively studied, its interaction with…
The quasi two-dimensional magnetic BaNi$_{2}$V$_{2}$O$_{8}$ is studied by using high-resolution thermal expansion in magnetic fields up to 10 T applied along the c-axis. A slight increase of about 1 % of the three-dimensional…
Spin defects in solid-state materials are strong candidate systems for quantum information technology and sensing applications. Here we explore in details the recently discovered negatively charged boron vacancies ($V_B^-$) in hexagonal…
The thermoelectric properties of hybrid graphene-boron nitride nanoribbons (BCNNRs) are investigated using the non-equilibrium Green's function (NEGF) approach. We find that the thermoelectric figure of merit (ZT) can be remarkably enhanced…
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…
Materials with high thermal conductivities (k) is valuable to solve the challenge of waste heat dissipation in highly integrated and miniaturized modern devices. Herein, we report the first synthesis of atomically thin isotopically pure…
In recent years, enhanced light-matter interactions through a plethora of dipole-type polaritonic excitations have been observed in two-dimensional (2D) layered materials. In graphene, electrically tunable and highly confined…
Thermal expansion of {\alpha}-rhombohedral boron ({\alpha}-B12) and two isostructural boron-rich pnictides (B12P2 and B12As2) has been studied between 298 and 1280 K by high-temperature synchrotron X-ray diffraction. For all studied phases…