Doping is an important method to modulate the physical and chemical properties of two-dimensional materials. By substitutional doping, different group IV–VI atoms are doped in GeSe monolayers compose models, which effects investigated using first-principles calculations. The results show that local deformations geometrical structure can be observed around doping atoms. According analysis format...

Abstract Neutron-transmutation doping (NTD) has been demonstrated for the first time in this work substitutional introduction of tin (Sn) shallow donors into two-dimensional (2D) layered indium selenide (InSe) to manipulate electron transfer and charge carrier dynamics. Multidisciplinary study including density functional theory, transient optical absorption, FET devices have carried out reveal...

It has been experimentally observed that Ti doping of bulk ZrO(2) induces a large red-shift of the optical absorption edge of the material from 5.3 to 4.0 eV [Livraghi et al., J. Phys. Chem. C, 2010, 114, 18553-18558]. In this work, density functional calculations based on the hybrid functional B3LYP show that Ti dopants in the substitutional position to Zr in the tetragonal lattice cause the f...