Asif Qurat Ul Ain, Hussain Akhtar, Nabi Azeem, Tayyab Muhammad, Rafique Hafiz Muhammad
Department of Physics, University of the Punjab, Quaid i Azam Campus, Lahore, Pakistan.
Department of Physics, Government College University, Allama Iqbal Road, Faisalabad, Pakistan.
J Mol Model. 2021 Jan 8;27(2):31. doi: 10.1007/s00894-020-04659-z.
Hexagonal boron nitride (h-BN), with insulating band gap (> 6 eV) 2D material, has attracted extensive attentions. To discover potential applications in optoelectronic devices, modulation in electrical conductivity (n or p type) plays a significant role. In this paper, the structural and electronic properties of energetically stable doped boron nitride monolayer via ab initio calculations have been reported. Our basic focus is on fine tuning of the band gap with replacement of a number of elements by varying the dopant site. Our results show the opportunity to induce a reduced band gap values with smaller concentration of dopants, and also show many interesting physical properties with better structural stabilities, in X-doped BN sheet (X = P, S, O, F, Cl).
六方氮化硼（h-BN）是一种具有绝缘带隙（> 6 eV）的二维材料，已引起广泛关注。为了发现其在光电器件中的潜在应用，电导率的调制（n型或p型）起着重要作用。本文通过从头算计算报道了能量稳定的掺杂氮化硼单层的结构和电子性质。我们的主要关注点是通过改变掺杂位点替换多种元素来微调带隙。我们的结果表明，在较低掺杂剂浓度下有机会诱导出减小的带隙值，并且在X掺杂的BN薄片（X = P、S、O、F、Cl）中还表现出许多具有更好结构稳定性的有趣物理性质。
