پديدآورندگان :
Karimi Nafiseh n.karimi@azaruniv.ac.ir Molecular Simulation Laboratory (MSL)/Computational Nanomaterials Research Group (CNRG)/Department of Chemistry,Faclty of Basic Sciences , Azarbaijan Shahid Madani University, Tabriz, Iran ;Corresponding author. E-mail: , Abbasi Amirali Molecular Simulation Laboratory (MSL)/Computational Nanomaterials Research Group (CNRG)/Department of Chemistry,Faclty of Basic Sciences , Azarbaijan Shahid Madani University, Tabriz, Iran , Jahanbin Sardroodi Jaber Molecular Simulation Laboratory (MSL)/Computational Nanomaterials Research Group (CNRG)/Department of Chemistry,Faclty of Basic Sciences , Azarbaijan Shahid Madani University, Tabriz, Iran , Rastkar Ebrahimzadeh Alireza Molecular Simulation Laboratory (MSL)/Computational Nanomaterials Research Group (CNRG)/dDepartment of Physics, Faclty of Basic Sciences , Azarbaijan Shahid Madani University, Tabriz, Iran
كليدواژه :
Two dimensional (2D) materials , Adsorption , Density functional theory (DFT) , Mo , doped WSe2
چكيده فارسي :
The great research attention is currently focused on two-dimensional (2D) nanomaterials due to their outstanding physical properties and diverse technological applications [1]. We have studied the electronic properties of Mo-doped WSe2 system by density functional theory calculations. We have examined the adsorption of some small molecules such as CO and NO on the surface of WSe2. The results suggest different adsorption behaviors for NO and CO on the surfaces of nanosheets [2]. The obtained results include the analyses of the electronic band structures, PDOS diagrams and charge transfers. We have perfumed density functional theory (DFT) on our calculations.
