ORIGINAL PAPER The Hydrogen Effect on the Electronic and Optical Behavior of SiC:Mn(5,0) NT: by DFT Amir Toofani Shahraki 1 & Heydar Ali Shafiei Gol 1 & Salimeh Kimiagar 2 & Naser Zare Dehnavi 1 Received: 5 January 2019 /Accepted: 7 March 2019 # Springer Nature B.V. 2019 Abstract The electronic, magnetic and optical properties of the SiC(5,0) nanotube (NT) with Mn impurity and by adding the H atom have been calculated by DFT framework. The SiC:Mn(5,0) NT leads the metallic property by electronic anisotropy. Furthermore, adsorption of the H atom to SiC:Mn(5,0) enhances the metallic and ferromagnetic behavior. Results are indicating the stability of the SiC:Mn(5,0) and under H adsorption in the energy viewpoint. These compounds illustrate the anisotropy in optical coeffi- cients such as dielectric function, energy loss function (ELF) and absorption based on the light angle which originated from depolarization effect. Keywords SiC(5,0) nanotube . DFT . Mn decorated . H adsorption 1 Introduction Recently, the nano-materials were more attractive for researchers based their new electronic and optical properties [1–5]. Recently, the 2D materials of SiC [6], BrN [7], AlN [8], BrN [9] and so on, have been investigated, theoretically and experimentally, which can be made of single- or multi-wall tubular structure with zigzag, armchair or chiral types. These nanotubes (NT) can be made up of a crystalline structure or with the point defects or physical and chemical adsorption, which allow us to control or change their physical or chemical behaviors. These materials are widely used in electronic, spintronic and transistors [10, 11]. The silicon carbide (SiC) in the bulk form is a semiconductor, owning many industrial applications [12] and its 2D form is a biocompatible which is used in medicine. For the first time, the stability of the single- wall SiC NT was reported based on the ab-initio calculations, [13–16] indicating the 1:1 ratio of Si:C are more stable than other forms [14]. This NT has the semiconductor property with the unique electronic behaviors such as high thermal stability, promising for high-power, high temperature electronic and biological sensor [17]. Furthermore, the SiC NT is a good candidate for reserving more hydrogen in a given volume than carbon NT [18]. Many attempts have been done to investigate the hydro- gen interaction with SiC NT and its defects [19, 20], and also the transition metals absorption with SiC NT were studied by Zhao et al., based on density functional theory (DFT). The SiC NTs have polar behavior and exhibit some unusual physical demeanors than other CNTs, for instance, the SiC NTs zigzag may become piezoelectric and show nonlinear optical response [21–23]. Doping impurities to materials is a good way to control and engineer the material properties. Recently, some efforts were done based on doping impurities such as transition metals, III, and V elements group in the SiC NTs [24–28], which mainly have been centralized on the elec- trical, optical and magnetic properties. Moreover, some works were indicated the CO and NO adsorbed on SiC NT, chemi- cally or physically [29]. Zhao et al. functioned on the magnetic properties and electronic structures of the adsorbed SiC NTs by various first-row atoms (H, Li, Be, B, C, N, O, and F) [21]. At the moment, no study has been done on the electronic and optical properties of the SiC (5, 0) NT and doping Mn atom to it by adsorbing the hydrogen atom based on DFT. Thus, we calculated the abovementioned details in this article as the computational methods have been collected in Sec. 2 and the results have been presented in Sec. 3. * Heydar Ali Shafiei Gol hshafieigol@yahoo.com 1 Department of Physics, Central Tehran Branch, Islamic Azad University, Tehran, Iran 2 Nano Research Lab(NRL), Department of Physics, Central Tehran Branch, Islamic Azad University, Tehran, Iran Silicon https://doi.org/10.1007/s12633-019-00133-5