Oreshonkov Aleksandr

Electronic transitions and vibrational properties in bulk and monolayer g-C3N4, and g-C3N4/MoS2 heterostructure from DFT study. Successful recognition of the dynamically stable carbonitride structure reveal its unlike other planar layered structures, the stable configurations of g-C3N4 are distorted [Chemistry of Materials, DOI: 10.1021/acs.chemmater.6b02969].

Phonon dynamics in MoSi2N4: insights from DFT calculations. We have reported the density functional theory investigations on the monolayer, 2 layered and bulk MoSi2N4 in three structural modifications called as α1 [Science, DOI: 10.1126/science.abb7023], α2 and α3 [Adv. Funct. Mater., DOI: 10.1002/adfm.202214050]. We showed that in the case of monolayers the difference in total energies is less than 0.1 eV between α1 and α3 phases, and less than 0.2 eV between α1 and α2 geometries.

Triple molybdate NaCaLa(1-x-y)(MoO4)3:xEr3+,yYb3+ (x = y = 0, x = 0.05 and y = 0.45, x = 0.1 and y = 0.2, x = 0.2 and y = 0) phosphors were successfully synthesized by the microwave sol-gel method for the first time. Well-crystallized particles formed after heat-treatment at 900°C for 16 h showed a fine and homogeneous morphology with particle sizes of 2-3 μm. The structures were refined by Rietveld method in space group I41/a.