Related papers: Polymorphism of Bulk Boron Nitride

Boron nitride (BN) is an exceptional material and among its polymorphs, two-dimensional (2D) hexagonal and three-dimensional (3D) cubic BN (h-BN and c-BN) phases are most common. The phase stability regimes of these BN phases are still…

Although Boron nitride (BN) is a well-known compound widely used for engineering and scientific purposes, the phase stability of its polymorphs, one of its most fundamental properties, is still under debate. The ab initio determination of…

Both boron nitride (BN) and carbon (C) have sp, sp2 and sp3 hybridization modes, and thus resulting in a variety of BN and C polymorphs with similar structures, such as hexagonal BN (hBN) and graphite, cubic BN (cBN) and diamond. Here, five…

Despite several first principles studies, the relative stability of BN polymorphs remains controversial. The stable polymorph varies between the cubic (c-BN) and hexagonal (h-BN) depending on the van der Waals (vdW) dispersion approximation…

Wurtzite Boron Nitride ($w$BN) is a wide band gap BN polymorph with peculiar mechanical properties (hardness and stiffness). After its first synthesis in 1963 as a transformation of hexagonal BN ($h$BN) under high temperature and pressure…

Boron nitride exhibits diverse crystal structures, predominantly a layered arrangement with strong intraplanar covalent bonds and weak interplanar van der Waals bonds. While commonly referred to as hexagonal BN (hBN), the sp$^2$-bonded BN…

Noting the structural relationships between phases of carbon and boron carbide with phases of boron nitride and boron subnitride, we investigate their mutual solubilities using a combination of first principles total energies supplemented…

Hexagonal boron nitride (h-BN) is unique among two-dimensional materials, with a large band gap (~6 eV) and high thermal conductivity (>400 W/m/K), second only to diamond among electrical insulators. Most electronic studies to date have…

Hexagonal boron nitride (h-BN) is a two dimensional (2D) layered insulator with superior dielectric performance that offers excellent interaction with other 2D materials (e.g. graphene, MoS2). Large-area h-BN can be readily grown on…

Large, high-quality layers of hexagonal boron nitride (hBN) are a prerequisite for further advancement in scientific investigation and technological utilization of this exceptional 2D material. Here we address this demand by investigating…

We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density phases are investigated. Pressure-temperature phase diagrams…

Heat management becomes more and more critical, especially in miniaturized modern devices, so the exploration of highly thermally conductive materials with electrical insulation and favorable mechanical properties is of great importance.…

Interconnect materials with ultralow dielectric constant, and good thermal and mechanical properties are crucial for the further miniaturization of electronic devices. Recently, it has been demonstrated that ultrathin amorphous boron…

Hexagonal boron nitride (BN), one of the very few layered insulators, plays a crucial role in 2D materials research. In particular, BN grown with a high pressure technique has proven to be an excellent substrate material for graphene and…

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…

Using molecular dynamics simulations and the ReaxFF force field, we studied a composite based on cubic (c-BN) and hexagonal (h-BN) boron nitride subjected to different temperatures to verify the possibility of a c-BN to h-BN phase…

Boron nitride (BN) is a structurally versatile insulator since it can be found in several crystalline structures with interesting mechanical and electrical properties, making this material attractive for technological applications. Seeking…

Hexagonal boron nitride (h-BN) has received great interest in recent years as a wide bandgap analog of graphene-derived systems. However, the thermal transport properties of h-BN, which can be critical for device reliability 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 emerging interest in van der Waals heterostructures as new materials for opto-electronics and photonics poses questions about their stability and structure-property relations. In the framework of density-functional and many-body…