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CuBr is Boron Nitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two CuBr sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded in a trigonal planar geometry to three equivalent Br1- atoms. All Cu–Br bond lengths are 2.39 Å. Br1- is bonded in a trigonal planar geometry to three equivalent Cu1+ atoms.
BN is Boron Nitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two BN sheets oriented in the (0, 0, 1) direction. B3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All B–N bond lengths are 1.45 Å. N3- is bonded in a trigonal planar geometry to three equivalent B3+ atoms.
NaC64 is Boron Nitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two natrium molecules and sixteen C sheets oriented in the (0, 0, 1) direction. In each C sheet, C+0.02- is bonded in a trigonal planar geometry to three equivalent C+0.02- atoms. There is one shorter (1.42 Å) and two longer (1.43 Å) C–C bond length.
BN is Boron Nitride-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of two BN sheets oriented in the (0, 0, 1) direction. B3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All B–N bond lengths are 1.45 Å. N3- is bonded in a trigonal planar geometry to three equivalent B3+ atoms.
BN is Boron Nitride-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two BN sheets oriented in the (0, 0, 1) direction. B3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All B–N bond lengths are 1.45 Å. N3- is bonded in a trigonal planar geometry to three equivalent B3+ atoms.
GaN is Boron Nitride-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two GaN sheets oriented in the (0, 0, 1) direction. Ga3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ga–N bond lengths are 1.85 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms.
BC1 is Boron Nitride-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one BC1 sheet oriented in the (0, 0, 1) direction. B3+ is bonded in a trigonal planar geometry to three equivalent C3- atoms. All B–C bond lengths are 1.55 Å. C3- is bonded in a trigonal planar geometry to three equivalent B3+ atoms.
Cubic boron nitride (c-BN), with a small 1.4% lattice mismatch with diamond, presents a heterostructure with multiple opportunities for electronic device applications. However, the formation of c-BN/diamond heterostructures has been limited by the tendency to form hexagonal BN at the interface. In this study, c-BN has been deposited on free standing polycrystalline and single crystal boron-doped diamond substrates via electron cyclotron resonance plasma enhanced chemical vapor deposition (ECR-PECVD), employing fluorine chemistry. In situ x-ray photoelectron spectroscopy (XPS) is used to characterize the nucleation and growth of boron nitride (BN) films as a function of hydrogen gas flow rates during deposition. The PECVD growth rate of BN was found to increase with increased hydrogen gas flow. In the absence of hydrogen gas flow, the BN layer was reduced in thickness or etched. The XPS results show that an excess of hydrogen gas significantly increases the percent of sp2 bonding, characteristic of hexagonal BN (h-BN), particularly during initial layer growth. Reducing the hydrogen flow, such that hydrogen gas is the limiting reactant, minimizes the sp2 bonding during the nucleation of BN. TEM results indicate the partial coverage of the diamond with thin epitaxial islands of c-BN. The limited hydrogen reaction is found to be a favorable growth environment for c-BN on boron-doped diamond.
Phonon polaritons (PhPs) enable a variety of applications, yet it requires PhPs supported in the desired frequency range. The two BN allotropes (cubic and hexagonal, cBN and hBN) are of particular interest, as their optic phonons fall within the so-called molecular-fingerprint region (~ 1000–1610 cm -1 ). However, there remains a spectral gap between PhPs covered by these two, limiting applications. Thus, we isotopically engineered hBN and cBN and examined the optic phonons. Furthermore, for hBN, enhancement of the optic phonon lifetimes and shifted frequencies are observed. However, lifetimes are observed to decrease with the enrichment of cBN by 10 B, 11 B, and 15 N. We propose that the reduced lifetimes are not due to intrinsic loss, but rather increased defect concentrations resulting from the modified growth, supported by first-principles calculations. Thus, reducing the extrinsic defects in isotopically engineered cBN may present a path toward overcoming these restrictions for applications in the molecular-fingerprint region.
Here, in the field of van der Waals heterostructures, the twist angle between stacked two-dimensional layers has been identified to be of utmost importance for the properties of the heterostructures. In this context, we previously reported the growth of a single layer of unconventionally oriented epitaxial graphene that forms in a surfactant atmosphere [F. C. Bocquet et al., Phys. Rev. Lett. 125, 106102 (2020)]. The resulting G-R0° layer is aligned with the SiC lattice, and hence represents an important milestone towards high-quality twisted bilayer graphene, a frequently investigated model system in this field. Here, we focus on the surface structures obtained in the same surfactant atmosphere, but at lower preparation temperatures at which a boron nitride template layer forms on SiC(0001). In a comprehensive study based on complementary experimental and theoretical techniques, we find—in contrast to the literature—that this template layer is a hexagonal B x N y layer, but not high-quality hBN. It is aligned with the SiC lattice and gradually replaced by low-quality graphene in the 0° orientation of the B x N y template layer upon annealing.
The room temperature growth of two-dimensional van der Waals (2D-vdW) materials is indispensable for state-of-the-art nanotechnology. Low temperature growth supersedes the requirement of elevated growth temperatures accompanied with high thermal budgets. Moreover, for electronic applications, low or room temperature growth reduces the possibility of intrinsic film-substrate interfacial thermal diffusion related deterioration of the functional properties and the consequent deterioration of the device performance. Here, we demonstrated the growth of ultrawide-bandgap boron nitride (BN) at room temperature by using the pulsed laser deposition (PLD) process, which exhibited various functional properties for potential applications. Comprehensive chemical, spectroscopic and microscopic characterizations confirmed the growth of ordered nanosheet-like hexagonal BN (h-BN). Functionally, the nanosheets show hydrophobicity, high lubricity (low coefficient of friction), and a low refractive index within the visible to near-infrared wavelength range, and room temperature single-photon quantum emission. In conclusion, our work unveils an important step that brings a plethora of potential applications for these room temperature grown h-BN nanosheets as the synthesis can be feasible on any given substrate, thus creating a scenario for “h-BN on demand” under a frugal thermal budget.
Abstract Ultra‐wide bandgap (UWBG) materials are poised to play an important role in the future of power electronics. Devices made from UWBG materials are expected to operate at higher voltages, frequencies, and temperatures than current silicon and silicon‐carbide‐based devices and can even lead to significant miniaturization of such devices. In the UWBG field, aluminum nitride and boron nitride have attracted great interest; however, the B x Al 1− x N alloys are much less studied. In this work, using first‐principles simulations combining density‐functional theory and the cluster expansion method, the crystal structure of B x Al 1− x N alloys is predicted. Seventeen ground state structures of B x Al 1− x N with formation energies between 0.11 and 0.25 eV atom ‐1 are found. All of these structures are found to be dynamically stable. The B x Al 1− x N structures are found to have predominantly a tetrahedral bonding environment; however, some structures exhibit sp 2 bonds similar to hexagonal BN. This work expands knowledge of the structures, energies, and bonding in B x Al 1− x N which aids their synthesis, the innovation of lateral or vertical devices, and discovery of compatible dielectric and Ohmic contact materials.
A real-space method using generating integers is used to determine possible commensurate lattice Moiré patterns for a bilayer of two equal hexagonal lattices, which can in principle be extended to lattice mismatched bilayers. These Moiré patterns can be classified by a pair of relatively prime integers (n,m), wherein a rotation θ(n,m) of the top hexagonal lattice maps its lattice vector (n,m) to (m,n) of the bottom lattice. Within this formulation, the area of the commensurate supercell is proportional to (n2+m2+nm) and the number of coincident lattice sites per supercell is given by (n−m)2. Taking bilayer boron nitride (BN) as an example, we present how to systematically generate Moiré patterns and explore the differences in local chemistry in the interstitial region by impurity intercalation. Systematic calculations of the properties of intercalated 3d transition metals were performed in an h-BN (4,3) bilayer, corresponding to a rotation of 9.43 degrees. These calculations reveal that local symmetry in the intercalated region significantly affect the energetics and magnetization of the intercalated species. These results highlight that Moiré pattern physics is not limited to optoelectronic/electronic phenomena, such as interfacial exciton formation or magic angle superconductivity, but it also produces chemical and magnetic atomic site selectivity, which may play important roles in adsorption, catalysis, or quantum information.
Density functional theory simulations (DFT) have been used in combination with the climbing image nudged elastic band method (CI-NEB) to determine the energy barriers required to dissociate H 2 at four types of h-BN defects and evaluate the potential for reacted H species to hop to adjacent available sites. The defects were selected based on previous work in which ab initio thermodynamics was used to identify specific defects with optimal thermodynamics for reversible H 2 storage, that is, the defects would dissociate molecular H 2 while not binding H species too strongly so that hydrogen release is favorable. The four defects investigated are the N and B monovacancies, which only offer either B or N defective sites respectively, as well as larger cluster vacancy defects named 3V(1B2N) and hexagonal 6V(3B3N), which present a mixture of B and N defect sites available for H binding. While homogeneous H 2 dissociation by B and N monovacancies have energy barriers larger than 0.4 eV, we found that mixed BN terminated defects have energy barrier lower than 0.4 eV for H 2 dissociation. In particular, H 2 dissociation by the hexagonal 6V(3B3N) defect, exclusively made of Frustrated Lewis Pairs (FLPs), is almost barrierless. The energy barrier for subsequent H hopping to available adjacent B or N sites of the defect were also calculated. It was found that the hopping of H species generally involves high energy barriers ranging from 0.26 eV to 2.57 eV. In conclusion, this work completes previous thermodynamic theoretical investigations and provides a more comprehensive picture of H 2 reaction with defective h-BN for potential H 2 storage and recovery.