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Strain-induced work function in h-BN and BCN monolayers
Physica E: Low-dimensional Systems and Nanostructures ( IF 3.3 ) Pub Date : 2020-05-03 , DOI: 10.1016/j.physe.2020.114180
S. Thomas , M.S. Manju , K.M. Ajith , S.U. Lee , M. Asle Zaeem

In the last decade, research activities of semiconducting two-dimensional (2D) electronic materials has received widespread attention, and the work function analysis is a significant parameter for investigating the feasible optoelectronic activity of these 2D materials. Here, we report a comparative study using ab-inito based density functional theory calculations to examine the impact of uniaxial and biaxial tensile and compressive strains on the work functions of boron nitride (h-BN) and boron carbonitride (BCN) monolayers. Unlike h-BN which has a large bandgap of 5 eV, the computed direct bandgap of BCN monolayer is 1.18 eV, which is beneficial for use in optoelectronic applications. We noticed that the calculated work function of both h-BN and BCN decreases (increases) continuously by increasing the compressive (tensile) strain irrespective of the strain directions. The observed variations in the work function in both h-BN and BCN are found to be related to the modulation of Fermi energy under compressive and tensile strains. The change in bond length between the atoms changes the total energy as a function of applied strain. Moreover, the direct bandgaps of both h-BN and BCN remain unaffected within the studied range of compressive and tensile strains, which can be beneficial for their use in photovoltaic devices. We also noticed that elastic modulus and Poisson's ratio are found to be anisotropic and decrease (increase) with the application of uniaxial tensile (compressive) strain. In addition, both h-BN and BCN possess high longitudinal and transverse wave velocities. The insight gained from this study will stimulate the research on BCN in view of relevant technological applications in the fields of nanoelectronics and optoelectronics.



中文翻译:

h- BN和BCN单层中的应变诱导功函数

在过去的十年中,半导体二维(2D)电子材料的研究活动受到广泛关注,并且功函数分析是研究这些2D材料的可行光电活性的重要参数。在这里,我们报告了使用Ab-inito进行的比较研究基于密度泛函理论的计算,以检验单轴和双轴拉伸和压缩应变对氮化硼(h-BN)和碳氮化硼(BCN)单层功函的影响。与具有5 eV的大带隙的h-BN不同,BCN单层的计算直接带隙为1.18 eV,这对于在光电应用中使用是有益的。我们注意到,无论应变方向如何,通过增加压缩(拉伸)应变,h-BN和BCN的计算功函数都会连续降低(增加)。发现在h-BN和BCN中功函数的变化与压缩和拉伸应变下费米能量的调制有关。原子之间键长的变化会改变总能量,取决于施加的应变。此外,h-BN和BCN的直接带隙在所研究的压缩应变和拉伸应变范围内仍不受影响,这可能有利于它们在光伏设备中的使用。我们还注意到,弹性模量和泊松比被发现是各向异性的,并且随着单轴拉伸(压缩)应变的施加而降低(增加)。此外,h-BN和BCN都具有较高的纵向和横向波速。鉴于纳米电子和光电子领域的相关技术应用,从这项研究中获得的见识将刺激BCN的研究。发现s比是各向异性的,并且随着单轴拉伸(压缩)应变的施加而降低(增加)。此外,h-BN和BCN都具有较高的纵向和横向波速。鉴于纳米电子和光电子领域的相关技术应用,从这项研究中获得的见识将刺激BCN的研究。发现s比是各向异性的,并且随着单轴拉伸(压缩)应变的施加而降低(增加)。此外,h-BN和BCN都具有较高的纵向和横向波速。鉴于纳米电子和光电子领域的相关技术应用,从这项研究中获得的见识将刺激BCN的研究。

更新日期:2020-05-03
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