Defects in the nanoscale are common in the 2D materials irrespective of the fabricated method. Material performance gets significantly affected due to the presence of defects in 2D materials. In the present study, electronic and mechanical properties of 2D-hexagonal boron nitride (hBN) are investigated. At the electronic scale, the formation energies, band structures were obtained for pristine and defected hBN. The substitutional defects of carbon (C-at-N_S, C-at-B_S) and oxygen (O-at-N_S, O-at-B_S) at boron and nitrogen sites, single vacancy defects (B_V, N_V) and triangular vacancies (3B + N)v and (3N + B)v of boron and nitrogen, and Stone-Thrower-Wales (STW) type-1 and type-2 defects were considered. We found that with the inclusion of defects in 2D-hBN, the bandgap decreases, and carbon substitution at the boron site produces n-type characteristics, whereas substitution of carbon at the nitrogen site produces p-type characteristics. Boron vacancies increased the p-type character. At the atomistic scale, stiffness, ultimate tensile strength, and fracture strain were simulated for the pristine and defected hBN with molecular dynamics (MD) simulations using Tersoff potential. We found that the vacancy defects dominated by Boron atoms are energetically favorable and shift the electric conductivity from insulating to conducting. The stiffness and ultimate tensile strain of the 2D-hBN in the zigzag direction are higher than that of armchair direction. A strength reduction of around ~ 50% is observed with a defect concentration of 2.1%. It is observed that pristine and defective 2D-hBN is stronger in ZZ than AC configuration.

Graphical abstract

中文翻译：

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替代和空位缺陷对二维六方氮化硼电学和机械性能的影响。

无论采用何种制造方法，二维材料中的纳米级缺陷都很常见。由于2D材料中存在缺陷，材料性能会受到严重影响。在本研究中，研究了二维六方氮化硼（hBN）的电子和机械性能。在电子规模上，获得了原始的和缺陷的hBN的形成能，能带结构。在硼和氮位置的碳（C-at N _S，C-at- _BS）和氧（O-at N _S，O-at- _BS）的取代缺陷，单个空位缺陷（B _V， ñ _V）和硼和氮的三角形空位（3B + N）v和（3N + B）v，以及Stone-Thrower-Wales（STW）1型和2型缺陷。我们发现，在2D-hBN中包含缺陷时，带隙减小，并且硼位点处的碳取代产生n型特征，而氮位点处的碳取代产生p型特征。硼空位增加了p型字符。在原子尺度上，使用Tersoff电位通过分子动力学（MD）模拟对原始和缺陷hBN的刚度，极限抗拉强度和断裂应变进行了模拟。我们发现，以硼原子为主的空位缺陷在能量上是有利的，并将电导率从绝缘转变为导电。2D-hBN在曲折方向的刚度和极限拉伸应变高于扶手椅方向。观察到强度降低约50％，缺陷浓度为2.1％。可以看出，ZZ中原始和有缺陷的2D-hBN比AC配置更强。

图形概要