Lee Weon-Gyu, Chae Sudong, Chung You Kyoung, Yoon Won-Sub, Choi Jae-Young, Huh Joonsuk
Department of Chemistry, School of Advanced Materials Science & Engineering, Department of Energy Science, and SKKU Advanced Institute of Nanotechnology (SAINT), Sungkyunkwan University, Suwon 16419, Republic of Korea.
ACS Omega. 2019 Oct 25;4(19):18392-18397. doi: 10.1021/acsomega.9b02655. eCollection 2019 Nov 5.
Recently, we synthesized a one-dimensional (1D) structure of VSe. The 1D VSe resembles another 1D material, NbSe, which is expected to have a direct band gap. To determine the potential applications of this material, we calculated the band structures of 1D and bulk VSe using density functional theory by varying the number of chains and comparing their band structures and electronic properties with those of NbSe. The results showed that a small number of VSe chains have a direct band gap, whereas bulk VSe possesses an indirect band gap, like NbSe. We expect that VSe nanowires with diameters less than ∼20 Å would have direct band gaps. This indirect-to-direct band gap transition could lead to potential optoelectronic applications for this 1D material because materials with direct band gaps can absorb photons without being disturbed by phonons.
最近，我们合成了一维结构的VSe。一维VSe类似于另一种一维材料NbSe，预计其具有直接带隙。为了确定这种材料的潜在应用，我们使用密度泛函理论，通过改变链的数量，并将其能带结构和电子性质与NbSe的进行比较，计算了一维和块状VSe的能带结构。结果表明，少量的VSe链具有直接带隙，而块状VSe像NbSe一样具有间接带隙。我们预计直径小于约20 Å的VSe纳米线将具有直接带隙。这种间接带隙到直接带隙的转变可能会为这种一维材料带来潜在的光电子应用，因为具有直接带隙的材料可以吸收光子而不受声子的干扰。
