Tuning the structural, electronic, mechanical and optical properties of silicene monolayer by chemical functionalization: A first-principles study

Janus-functionalization induced magnetism and improved optoelectronic properties in two-dimension silicene and germanene: insights from first-principles calculations

“…Considering that the calculation of PBE method usually underestimates the band gap of semiconductor, here the HSE06 method is employed to calculate the band structure of HSiNa. Similar semiconducting characters have also been reported in silicene monolayers by chemical functionalization with halogen atoms [44]. In addition, one can also see that the bands of up spin and down spin in HSiNa are fully degenerate, indicating a nonmagnetic character.…”

“…It is also found that in the visible region, the reflectivity coefficient of pristine silicene is always lower than 0.1, whereas, the reflectivity coefficients of Janusfunctionalized silicenes have been greatly improved. Particu- larly, the maximum values of reflectivity coefficients of HSiLi and HSiNa can reach to 0.65 and 0.31, respectively, which are much higher than that of F full-functionalized silicene (0.26) [44]. In the case of Janus-functionalized germanenes, as shown in figure 7(b), in the visible region, the maximum values of reflectivity coefficients of HGeLi and HGeNa can reach to 0.47 and 0.19, which are also more than that of pristine germanene (∼0.04).…”

“…Recently, they have also reported that the functionalization with halogen atoms can be used to open the band gap of germanene [43]. Their interesting results showed that using the chemical functionalization with halogen atoms, a wide range of band gap can be regulated from 0.41 to 1.59 eV, Similarly, another research [44] has showed that chemical functionalization with halogen atoms can have an positive effect on the electronic and optical properties of silicene, which greatly expands the application in silicon electronics. Houssa et al [45] have also reported that a large band gap of over 3.00 eV can be obtained in the hydrogen functionalized silicene and germanene monolayers.…”

Structural, electronic and optical properties of monolayer InGeX3 (X = S, Se, Te) by first-principles calculations

“…The k-point meshes of the Monkhorst-Pack grid scheme [23] are set to 13 × 13 × 1 for the structural and electronic calculations. Considering the underestimated band gaps of semiconductors calculated by the GGA-PBE function [24], the Heyd-Scuseria-Ernzerhof hybrid functional (HSE06) [25,26] is adopted to predict the band gap values and optical properties more accurately.…”

Computational design of the novel Fe-doped single-layer SrS: structural, electro-magnetic, and optical properties

“…Various strategies such as doping, voltage and electric eld application, heterostructure formation, chemical functionality, surface adsorption and planar buckling tuning have been used to modulate these properties. 20 In particular, doping proves to be a particularly simple and controllable approach to changing the bandgap size, shiing the position of the Fermi level and inuencing the type of charge carriers and thus regulating electronic, optical and magnetic properties. 21,22 Modern semiconductor technology is based on theoretical research and technical advances in semiconductor doping.…”