| Sensing hydrogen sulfide by decorated phosphorene nano-structures:A DFT study |
| Paper ID : 1433-UFGNSM-FULL |
| Authors: |
|
mehdi bagherizadeh *1, Neda Gilani2, Masoud Arabieh3 1janbazan 4th Alley, janbazan Blvd, jahrom, Fars 2Assistant professor, Fouman Faculty of Engineering, College of Engineering, University of Tehran, Tehran, Iran 3Nuclear science and technology institute (NSTRI), Tehran, Iran |
| Abstract: |
| Two-dimensional materials due to its unusual properties originating from quantum size effect have attracted much research attentions. Their unusual properties have led to many promising applications in nano-electronics, catalysis and energy storage. In this study, the effects of decorated Ti and B atoms on interaction of hydrogen sulfide with single layered black phosphorous (SBP) were investigated by density functional theory calculations. Geometry optimization was performed by using B97D density functional with 6-31G(d) basis set. From geometrical point of view, decorated heteroatom causes internal distortion in SBP which was found large for Ti-decorated BP sheet. Decorated heteroatom also decreases the Eg values on both B- and Ti-decorated SBP systems. Calculation showed that the adsorption energy value for hydrogen sulfide on Ti-decorated SBP system was larger than B-decorated and pristine SBP systems with the energies value of -21.947, -5.571 and -4.783 kcal/mol respectively. We suggested that Ti-decorated in compared with B-decorated in reactivity between hydrogen sulfide molecule and SBP is more effective. Our results showed that Titanium has a significant effect on the gap width of the decorated system; Boron has no important influence on gap width and overall shape of DOS curve. Adsorption of hydrogen sulfide on the B-decorated system had no significant effect on the electronic structure of these systems, whereas it changed the DOS curves of Ti-decorated system slightly. |
| Keywords: |
| Nanomaterial, Phosphorene DFT, Decorating |
| Status : Paper Accepted (Poster Presentation) |
