The structural, elastic and electronic properties of 2D naphyne and naphdiyne sheets, which consist of naphthyl rings and acetylenic linkages, are investigated using first-principles calculations. Both naphyne and naphdiyne belong to the orthorhombic lattice family and exhibit the Cmmm plane group. The structural stability of naphyne and naphdiyne are comparable to those of experimentally synthesized graphdiyne and graphtetrayne, respectively. The increase of acetylenic linkages provides naphdiyne with a larger pore size, a lower planar packing density and a lower in-plane stiffness than naphyne. Naphyne is found to be an indirect semiconductor with a band gap of 0.273 eV, while naphdiyne has no band gap and has a Dirac point. The band gaps of naphyne and naphdiyne are found to be modified by applied strain in the elastic range. These facts make naphyne and naphdiyne potential candidates for a wide variety of membrane separations and for fabrication of soft and strain-tunable nanoelectronic devices.

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萘和萘二炔的结构、弹性和电子性质的第一性原理研究

使用第一性原理计算研究了由萘环和炔键组成的二维萘和萘二炔片的结构、弹性和电子特性。萘和萘二炔都属于正交晶格家族并表现出Cmmm飞机组。萘和萘二炔的结构稳定性分别与实验合成的石墨二炔和石墨四炔相当。炔键的增加为萘二炔提供了比萘更大的孔径、更低的平面堆积密度和更低的面内刚度。萘是一种间接半导体，带隙为 0.273 eV，而萘二炔没有带隙，具有狄拉克点。发现萘和萘二炔的带隙可以通过在弹性范围内施加的应变来改变。这些事实使萘和萘二炔成为各种膜分离和制造软和应变可调纳米电子器件的潜在候选者。