论文标题
金属氮化物的电子和光学特性：Mn（M = Al，Ga，in，TL）单层之间的比较研究
Electronic and Optical properties of Metallic Nitride: A comparative study between the MN (M=Al, Ga, In, Tl) monolayers
论文作者
论文摘要
使用DFT形式主义研究了金属氮化物（MN）单层的电子和光学性质。在大多数这些单层中，金属原子的电子密度远高于硝酸原子的电子密度，并且在M-N键中发现了离子，共价和金属键，从而产生了引人入胜的电子和光学性质。根据金属和氮化物原子之间的键类型，光条间隙从几乎$ 0.0 $ $ 0.0 $到$ 3.0 $ 〜EV不等，以及费米能量周围的轨道类型的贡献。计算了光学特性，例如介电函数，激发光谱，折射率，反射率和MN单层的光电导率。发现激发能和静态介电常数与低光子能量的带隙成反比。具有较大带隙的MN单层具有良好的可见光功能，而具有较低带隙的MN单层在红外区域中具有活性。此外，显示Mn单层的光学性质相对于传入光的极化表现出很强的各向异性。因此，我们对MN单层光学特性的结果表明，它们在光电设备应用中可能是有益的。
The electronic and the optical properties of metallic nitride (MN) monolayers are studied using a DFT formalism. In most of these monolayers, the electron density of the metallic atoms is much higher than that of the nitride atoms, and ionic, covalent, and metallic bonds are found in M-N bonds, resulting in fascinating electronic and optical properties. The optical band gap is varied from almost $0.0$ to $3.0$~eV for the MN monolayers depending on the bond type between the metallic and the nitride atoms, as well as the contribution of the type of orbitals around the Fermi energy. The optical properties such as the dielectric function, the excitation spectra, the refractive index, the reflectivity, and the optical conductivity of MN monolayers are calculated. The excitation energy and static dielectric constant are found to be inversely proportional to the band gap at low photon energy. The MN monolayers with a large band gap have good visible light functionality, while the MN monolayers with a lower band gap are found to be active in the infrared region. Furthermore, it is shown that the optical properties of MN monolayers show a strong anisotropy with respect to the polarization of the incoming light. Consequently, our results for the optical properties of MN monolayers show that they could be beneficial in optoelectronic device applications.
