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

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 formation energy cohesive energy, all models have a strongly bonded network, GeSe_N possesses most stable structure. Only bandgap Ge_As direct, while those other indirect. Thus, direct indirect bandgaps alternative by structural electronic properties, especially for bond lengths variation atoms, explained charge density difference. Finally, scanning tunnel microscope images analyzed further experimental investigations. Our work provides stimulating account atom could trigger developments applications new materials manufacturing microelectronic optoelectronic devices.