The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and the ones based on atomic orbitals. Given a candidate atomic basis, ({\it i}) its quality is evaluated by its projection into the plane-wave eigenfunctions, ({\it ii}) it is optimized by maximizing that projection, ({\it iii}) the associated tight-binding Hamiltonian and energy bands are obtained, and ({\it iv}) population analysis is performed in a natural way. The proposed method replaces the traditional trial-and-error procedures of finding appropriate atomic bases and the fitting of bands to obtain tight-binding Hamiltonians. Test calculations of some zincblende semiconductors are presented.

https://arxiv.org/pdf/cond-mat/9505075.pdf

Projection of plane-wave calculations into atomic orbitals

Recent calculations predict a super-thermal-conductivity of ∼2000 Wm−1 K−1, comparable to that of diamond, in cubic boron arsenide (BAs) crystals, which may offer inexpensive insulators with super-thermal-conductivity for microelectronic device applications. We have synthesized and characterized single crystals of BAs with a zinc blende cubic structure and lattice parameters of a = 4.7830(7) A. A relatively high thermal conductivity of ∼200 Wm−1 K−1 is obtained, close to those of best non-carbon crystal insulators, such as SiC, although still an order of magnitude smaller than the value predicted. Based on our XPS, X-ray single crystal diffraction, and Raman scattering results, steps to achieve the predicted super-thermal conductivity in BAs are proposed.

Experimental study of the proposed super-thermal-conductor: BAs

On-going prediction and synthesis of two-dimensional materials attract remarkable attention to engineer high performance intended devices. Through this, comprehensive and detailed uncovering of the material properties could be accelerated to achieve this goal. Hexagonal boron arsenide (h-BAs), a graphene counterpart, is among the most attractive 2D semiconductors. In this work, our objective is to explore the mechanical, electronic, and thermal properties of h-BAs. We found that this novel 2D material can show a high elastic modulus of 260 GPa, which is independent of the loading direction. We also observed that this system shows a direct and narrow band-gap of 1.0 eV, which is highly desirable for electronic applications. The focus of our investigation is to gain an in-depth understanding of the thermal transport along the monolayer h-BAs and further tune the thermal conductivity by strain engineering. In this regard, the thermal conductivity of a stress-free and pristine monolayer was predicted to be 180.2 W m-1 K-1, which can be substantially enhanced to 375.0 W m-1 K-1 and 406.2 W m-1 K-1, with only 3% straining along the armchair and zigzag directions, respectively. The underlying mechanism for such a remarkable boosting of thermal conductivity in h-BAs was correlated to the fact that stretching makes the flexural out-of-plane mode the dominant heat carrier. Our results not only improve the understanding concerning the heat transfer in h-BAs nanosheets but also offer possible new routes to drastically improve the thermal conductivity, which can play critical roles in thermal management systems.

Modulated thermal conductivity of 2D hexagonal boron arsenide: a strain engineering study.

High thermal conductivity in covalently bonded bi-layer honeycomb boron arsenide

Thermal conductivity of materials under pressure

Zinc-blende (zb) boron arsenide (BAs) has been confirmed to have impressively high thermal conductivity. However, studies on its phase transitions under pressure have been few. Here, through a recently developed structure search method, we predicted that many polytypes with the structural features of cubic and hexagonal diamond, which are known to be unstable even up to very high pressures for carbon and boron nitride, can become stable at low pressures and might be retained to ambient conditions. Moreover, some of these BAs polytypes are calculated to have impressively high thermal conductivities at ambient conditions and the thermal conductivities for zb- and $2H$-BAs will decrease with increasing pressure, which are mainly attributed to the stronger third anharmonic interaction. The current study will open up a route to the search for high thermal conductors.

https://link.aps.org/accepted/10.1103/PhysRevB.99.174104

Xufeng Mu

Papers

High-pressure phases of boron arsenide with potential high thermal conductivity