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abstract: In this study, the electronic properties of pristine and Li doped BN flakes have been studied by first principle density functional theory and the B3LYP/6 31G(d,p) level. Accordingly, for pristine flakes, stability increases as the size increases. For doped flakes, the adsorption energy also increases as the size increases. And, for the $N H$ bond adsorption, we have the maximum stability. The distance of the adsorbed Li atom from the BN surface decreases as the adsorption place becomes farther from the symmetry point of the BN flake. For pristine BN the bond lengths do not change as the size increases, and the changes of the bond lengths of doped BN are in order of 0.01 $A$ About the gap, for pristine BN, the gap increases as the size decreases. Furthermore, for doped structures, a little spin is transferred to the doped BN layer and some states are spin polarized. A large value of the HOMO LUMO gap for pristine and spin down current leads to this point that we have a wide gap insulator for pristine BN and spin down states. While, for spin up electrons, the gap amounts are between 2 and 2.9 eV posses that we have a semiconductor. Additionally, in doped cases, by the increase of the \alpha$ gap, the \beta$ gap of the spin up states decreases. Frontier molecular orbitals have also been studied to discuss the ground and excited states. The trends seen in the DOS spectrum and charge distribution are also observed in the present work for pristine and Li doped BNs. Moreover, the doped BNs posses non zero dipole moments due to the asymmetry in the charge distribution. Finally, we have suggested an application for the BN as a protecting layer for a Lithium ion battery. Besides, its photoluminescence properties for optoelectronic applications have been discussed.
author_names: Narjes Kheirabadi

Azizollah Shafiekhani
title: Intercalation of boron nitride quantum dots with Lithium: boron nitride as a protecting layer for a Lithium ion battery and a spin dependent photon emission device
year: 2020

abstract: Solid state electrolytes (SSEs) are expected to improve not only the safety but also the energy density of lithium ion batteries, especially referring to the application of most promising Li metal
author_names: Zhenyu J Zhang

Antonio Gonzalez

Kwang-Leong Choy
title: Boron Nitride Enhanced Garnet Type (Li6.25Al0.25La3Zr2O12) Ceramic Electrolyte for an All Solid State Lithium Ion Battery
venue: ACS Applied Energy Materials
year: 2019

abstract: Owing to their extraordinary thermal, mechanical, optical, and electrical properties, boron nitride nanotubes (BNNTs) have been attracting considerable attention in various scientific fields, making it more promising as a nanomaterial compared to other nanotubes. Recent studies reported that BNNTs exhibit better properties than carbon nanotubes, which have been extensively investigated for most environment energy applications. Irrespective of its chirality, BNNT is a constant wide bandgap insulator, exhibiting thermal oxidation resistance, piezoelectric properties, high hydrogen adsorption, ultraviolet luminescence, cytocompatibility, and stability. These unique properties of BNNT render it an exceptional material for separation applications, e.g. membranes. Recent studies reported that water filtration, gas separation, sensing, and battery separator membranes can considerably benefit from these properties. That is, flux, rejection, anti fouling, sensing, structural, thermal, electrical, and optical properties of membranes can be enhanced by the contribution of BNNTs. Thus far, a majority of studies have focused on molecular simulation. Hence, the requirement of an extensive review has emerged. In this perspective article, advanced properties of BNNTs are analyzed, followed by a discussion on the advantages of these properties for membrane science with an overview of the current literature. We hope to provide insights into BNNT materials and accelerate research for environment energy applications.
author_names: Numan Yanar

Eunmok Yang

Hosik Park

Moon Son

Heechul Choi
title: Boron Nitride Nanotube (BNNT) Membranes for Energy and Environmental Applications
venue: Membranes
year: 2020

abstract: There is an increasing demand for fast charging and high capacity lithium ion batteries. However, conventional Li ion battery chemistries cannot meet the stringent requirements of these demands due to the poor performance of graphite anodes, especially on safety during fast charging. Finding the right anode material that can replace conventional graphite while providing high capacity is very challenging. Today, lithium titanium oxide (LTO) is considered one of the most attractive anode materials that can provide the desired ultra fast charging ability >10C) with high safety. However, it has many serious drawbacks when compared to the existing graphite anodes, including poor intrinsic conductivity, narrow electrochemical window, etc. Extensive research has been done to overcome these problems, especially in developing new LTO composite materials with reduced graphene oxide. However, even these methods have rapid capacity fading at high current densities, >5C, due to increased internal resistance and polarization losses. Here, we demonstrate an effective way to improve LTO composite materials by developing unique nanoengineered three dimensional frameworks with hexagonal boron nitride (h BN) addition. Li ion cells with h BN incorporation exhibit excellent performance and operational stability, especially at fast and ultra fast charging rates, >10C.
author_names: Onur Ergen
title: Hexagonal boron nitride incorporation to achieve high performance Li4Ti5O12 electrodes
year: 2020

abstract: Abstract Solid state polymer electrolyte is a promising candidate for the next generation of all solid state lithium ion batteries due to its advantages of light weight, high stability to electrodes, non flammable, sufficient mechanical strength to prevent lithium dendrite growth, and low cost. Here, through a facile and cost effective route, two dimensional boron nitride (BN) is applied as an efficient additive in a polymer/salt hybrid electrolyte, which brings about high ionic conductivity, improved mechanical strength and intimate interfacial contact between the electrolyte and electrodes. A 1% BN addition into polymer/salt hybrid electrolyte membrane exhibits a high conductivity of 1.82 x 10 3 S/cm at room temperature. Indentation test shows the BN modified hybrid electrolyte possesses an enhanced hardness (4.99 MPa) and Young's modulus (0.133 GPa) The 1% BN modified hybrid electrolyte is demonstrated to effectively suppress the lithium dendrite growth during repeated striping and plating of lithium. As a result, the battery of lithium metal anode paired with LiFePO4 cathode and using the as fabricated 1% BN enhanced polymer/salt hybrid electrolyte exhibits improved cycling performance with high Coulombic efficiency (over 98%
author_names: Zhenyu J Zhang

Ruiz Gonzalez Antonio

Kwang-Leong Choy
title: Boron nitride enhanced polymer/salt hybrid electrolytes for all solid state lithium ion batteries
venue: Journal of Power Sources
year: 2019

abstract: A high surface area, highly crystalline boron nitride aerogel synthesized with nonhazardous reactants has been loaded with crystalline platinum nanoparticles to form a novel nanomaterial that exhibits many advantages for use in a catalytic gas sensing application. The platinum nanoparticle loaded boron nitride aerogel integrated onto a microheater platform allows for calorimetric propane detection. The boron nitride aerogel exhibits thermal stability up to 900 degC and supports disperse platinum nanoparticles, with no sintering observed after 24 h of high temperature testing. The high thermal conductivity and low density of the boron nitride aerogel result in an order of magnitude faster response and recovery times <2 s) than reported on alumina support and allow for 10% duty cycling of the microheater with no loss in sensitivity. The resulting 1.5 mW sensor power consumption is two orders of magnitude less than commercially available catalytic gas sensors and unlocks the potential for wireless, battery powered catalytic gas sensing.
author_names: Anna Harley-Trochimczyk

Thang Pham

Jiyoung Chang

Ernest Chen

Marcus Andre Worsley

Alex Zettl

William Mickelson

Roya Maboudian
title: Platinum Nanoparticle Loading of Boron Nitride Aerogel and Its Use as a Novel Material for Low Power Catalytic Gas Sensing
year: 2016

abstract: One of the low dimensional Boron Nitride (BN) forms, namely, cubic BN (c BN) nanodots (NDs) offers a variety of novel opportunities in battery, biology, deep ultraviolet light emitting diodes, sensors, filters, and other optoelectronic applications. To date, the attempts towards producing c BN NDs were mainly performed under extreme high temperature/high pressure conditions and resulted in c BN NDs with micrometer sizes, mixture of different BN phases, and containing process related impurities/contaminants. To enhance device performance for those applications by taking advantage of size effect, pure, sub 100 nm c BN NDs are necessary. In this paper, we report self assembled growth of c BN NDs on cobalt and nickel substrates by plasma assisted molecular beam epitaxy. It is found that the nucleation, formation, and morphological properties of c BN NDs can be closely correlated with the nature of substrate including catalysis effect, lattice mismatch induced strain, and roughness, and growth conditions, in particular, growth time and growth temperature. The mean lateral size of c BN NDs on cobalt scales from 175 nm to 77 nm with the growth time. The growth mechanism of c BN NDs on metal substrates is concluded to be Volmer Weber (VW) mode. A simplified two dimensional numerical modeling shows that the elastic strain energy plays a key role in determining the total formation energy of c BN NDs on metals.
author_names: Alireza Khanaki

Zhongguang Xu

Hao Tian

Renjing Zheng

Zheng Zuo

Jian-Guo Zheng

Jianlin Liu
title: Self assembled Cubic Boron Nitride Nanodots
venue: Scientific Reports
year: 2017

abstract: Abstract Polymer electrolytes composed of an acrylonitrile and polyethylene glycol methacrylate copolymer poly(AN co PEGMA) with addition of NaClO4 are studied by impedance spectroscopy, differential scanning calorimetry (DSC) fourier transform infrared (FTIR) X ray diffraction (XRD) scanning electron microscopy (SEM) and thermogravimetric analysis (TGA) Hexagonal boron nitride (hBN) particles are having increasing interest owing to mechanical properties, thermal stability, chemical stability and good lubrication property. In this study, hBN was used as an inorganic filler. FTIR spectroscopy was used to examine the interactions between the host polymer and both NaClO4 salt and nano hBN particles. The thermal properties of the composites were studied using TGA and DSC tests. TGA results showed that all the composites membranes were thermally stable till 300degC with one step degradation. Surface morphology of the films was examined with SEM which also reveals the homogeneous dispersion of nano hBN in the polymer matrix. Ionic conductivity was studied with impedance spectroscopy, the results showed that the ionic conductivity increases with increasing PEGMA ratio. ANcoPEGMA 11 20Na (EO:Na ratio=20) sample showed maximum ion conductivity of approximately 3.6x10 4 S cm 1 at 100degC. This is because ANcoPEGMA 11 20Na has highest percentage of PEGMA and highest number of Na+ ion per EO groups.
author_names: Abubakar Hamisu

Sevim Unugur Celik
title: Poly(AN co PEGMA)/hBN/NaClO4 composite electrolytes for sodium ion battery
year: 2017

abstract: The reliability and safety of lithium ion batteries can be affected by overheating issues. Phase change materials like paraffin due to their large heat capacities are among the best solutions for the thermal management of batteries. In this investigation, multiscale modelling techniques were developed to explore the efficiency in the thermal management of rechargeable batteries through employing the paraffin composite structures. A combined atomistic continuum multiscale modelling was conducted to evaluate the thermal conductivity of paraffin reinforced with graphene or hexagonal boron nitride nanosheet additives. In addition, heat generation during a battery service was simulated using the Newman's electrochemical model. Finally, three dimensional heat transfer models were constructed to investigate the effectiveness of various paraffin composite structures in the thermal management of a battery system. Interestingly, it was found that the thermal conductivity of paraffin nanocomposites can be enhanced by several times but that does not yield significant improvement in the batteries thermal management over the pure paraffin. The acquired findings can be useful not only for the modelling of nanocomposites but more importantly for the improvement of phase change materials design to enhance the thermal management of rechargeable batteries and other electronic devices.
author_names: Bohayra Mortazavi

Hongliu Yang

Farzad Mohebbi

Gianaurelio Cuniberti

Timon Rabczuk
title: Graphene or h BN paraffin composite structures for the thermal management of Li ion batteries: A multiscale investigation
year: 2017

abstract: Li metal anodes have attracted considerable research interest due to their low redox potential 3.04 V vs standard hydrogen electrode) and high theoretical gravimetric capacity of 3861 mAh/g. Battery technologies using Li metal anodes have shown much higher energy density than current Li ion batteries (LIBs) such as Li O2 and Li S systems. However, issues related to dendritic Li formation and low Coulombic efficiency have prevented the use of Li metal anode technology in many practical applications. In this paper, a thermally conductive separator coated with boron nitride (BN) nanosheets has been developed to improve the stability of the Li metal anodes. It is found that using the BN coated separator in a conventional organic carbonate based electrolyte results in the Coulombic efficiency stabilizing at 92% over 100 cycles at a current rate of 0.5 mA/cm(2) and 88% at 1.0 mA/cm(2) The improved Coulombic efficiency and reliability of the Li metal anodes is due to the more homogeneous thermal distribution resulting from the thermally conductive BN coating and to the smaller surface area of initial Li deposition.
author_names: Wei Luo

Lihui Zhou

Kun Fu

Zhi Yang

Jiayu Wan

Michael Manno

Yonggang Yao

Hongli Zhu

Bao Yang

Liangbing Hu
title: A Thermally Conductive Separator for Stable Li Metal Anodes.
venue: Nano letters
year: 2015