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The electronic properties and band-gap discontinuities at the cubic boron nitride/diamond hetero-interface

机译：立方氮化硼/金刚石异质界面的电子性质和带隙不连续性

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Clarifying the electronic states and structures of the c-BN/diamond interface is of extreme importance for bundling these two different wide-band gap materials in order to synthesize hybrid structures with new functional properties. In this work, the structural optimization and property determinations were carried out on (100) and (111) c-BN/diamond hetero-interface by using first principles total energy calculations. A 12-layers c-BN above the diamond was found to be energetically reasonable for the calculations of the properties of the hetero-interface. Based on the calculation of the chemical potentials for the c-BN/diamond interface, the hetero-interface with the C–B configuration is the most energetically favorable structure under the (111) and (100) surfaces of diamond, respectively. The calculations of band structure and density of states for C–N bond configuration indicate that the main contribution to the density of the interface states near the E _(F) is from the N 2s 2p, B 2p and C 2p orbitals while that for C–B bond configuration is mainly from the B 2p, N 2p and C 2p orbitals. The electron density difference, binding energy and band offset were also calculated, demonstrating that the C–B bond was found to be remarkably stronger than other adjacent bonds. Furthermore, a band offset of 0.587 eV for the (111) c-BN/diamond hetero-interface with the C–N bond configuration has been obtained, which is in good agreement with the previous experimental result (0.8 eV), suggestting that the C–N bond may exist in synthesized c-BN/diamond epitaxy using different growth methods. This should allow the design of a hybrid structure of c-BN/diamond thereby opening a new pathway towards high temperature electronics, UV photonics and (bio-) sensor applications.
机译：阐明c-BN /金刚石界面的电子状态和结构对于捆绑这两种不同的宽带隙材料以合成具有新功能特性的混合结构至关重要。在这项工作中，通过使用第一原理总能量计算对（100）和（111）c-BN /金刚石异质界面进行了结构优化和性能确定。发现在金刚石之上的12层c-BN在能量上对于计算异质界面的性质是合理的。根据对c-BN /金刚石界面的化学势的计算，具有C–B构型的异质界面分别是金刚石在（111）和（100）表面下在能量上最有利的结构。 C–N键构型的能带结构和状态密度的计算表明，对E _（F）附近的界面态密度的主要贡献来自于N 2s 2p，B 2p和C 2p轨道C–B键构型主要来自B 2p，N 2p和C 2p轨道。还计算了电子密度差，结合能和能带偏移，表明发现C–B键明显强于其他相邻键。此外，对于具有C–N键构型的（111）c-BN /金刚石异质界面，已获得0.587 eV的带隙，这与先前的实验结果（0.8 eV）很好地吻合，这表明使用不同的生长方法，在合成的c-BN /金刚石外延中可能存在C–N键。这应该允许设计c-BN /金刚石的混合结构，从而为高温电子学，UV光子学和（生物）传感器应用开辟一条新途径。

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