Structures, Electric Properties and STM Images of GeSe Monolayers Doped by Group IV–VI Atoms: A First-Principles Study

Abstract

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 to compose the doped models, of which the effects are investigated using first-principles calculations. The results show that local deformations of geometrical structure can be observed around the doping atoms. According to the analysis of the formation energy and the cohesive energy, all the doped models have a strongly bonded network, and GeSe_N possesses the most stable structure. Only the bandgap of Ge_As is direct, while those of other doped models are indirect. Thus, direct and indirect bandgaps are alternative by doping different atoms. The structural and electronic properties, especially for the bond lengths variation around doping atoms, are explained by the charge density difference. Finally, the scanning tunnel microscope images of the doped models are analyzed for further experimental investigations. Our work provides a stimulating account by atom doping which could trigger the developments and applications of new two-dimensional materials for manufacturing microelectronic and optoelectronic devices.