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Novel two-dimensional boron oxynitride predicted using the USPEX evolutionary algorithm
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2021-11-10 , DOI: 10.1039/d1cp03754d
Zakhar I Popov 1 , Kseniya A Tikhomirova 1, 2 , Victor A Demin 1 , Suman Chowdhury 2 , Artem R Oganov 2 , Alexander G Kvashnin 2 , Dmitry G Kvashnin 1, 3
Affiliation  

Oxidation is a unique process that significantly changes the structure and properties of a material. Doping of h-BN by oxygen is a hot topic in material science leading to the possibility of synthesis of novel 2D structures with customized electronic properties. It is still unclear how the atomic structure changes in the presence of external atoms during the oxidation of h-BN. We predict novel two-dimensional (2D) arrangements of boron oxynitride using the evolutionary algorithm of crystal structure prediction USPEX. All considered structures demonstrate semiconducting properties with a reduced bandgap compared with h-BN. Both molecular dynamics and phonon calculations show the dynamical stability of the new 2D B5N3O2 phase, and our calculations demonstrate that it can form a bulk layered structure with an interlayer distance larger than that of pure h-BN. The optical characterization shows a redshift of the absorption spectrum compared with pure h-BN. Incorporation of oxygen into the structure of 2D BN during synthesis or oxidation can dramatically change the covalent network of h-BN while preserving its two-dimensionality and flatness, following the presence of local dipole moments which could improve the piezoelectric properties.

中文翻译:

使用 USPEX 进化算法预测的新型二维氧氮化硼

氧化是一种独特的过程,可显着改变材料的结构和性能。氧掺杂 h-BN 是材料科学中的一个热门话题,导致合成具有定制电子特性的新型二维结构的可能性。目前尚不清楚在 h-BN 氧化过程中原子结构如何在外部原子存在的情况下发生变化。我们使用晶体结构预测 USPEX 的进化算法来预测氮氧化硼的新型二维 (2D) 排列。与 h-BN 相比,所有考虑的结构都表现出带隙减小的半导体特性。分子动力学和声子计算都显示了新的 2D B 5 N 3 O 2的动力学稳定性相,我们的计算表明它可以形成层间距大于纯 h-BN 的块状层状结构。与纯 h-BN 相比,光学表征显示吸收光谱发生红移。在合成或氧化过程中将氧掺入二维 BN 的结构中可以显着改变 h-BN 的共价网络,同时保持其二维和平坦度,在局部偶极矩的存在下可以改善压电性能。
更新日期:2021-11-22
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