Electron energy spectrum of two-dimensional hydroxysiloxane structures with defects of substitution of silanol groups with boron, aluminum, and gallium atoms

A computational scheme based on density functional theory, generalized to the case of periodic structures, is used to calculate the electron energy characteristics of two-dimensional hydroxysiloxane structures both of ideal structure and with defects induced by the substitution of surface silanol groups with GroupIII atoms (B, Al, Ga). The dependences of the energy-band parameters and the position of the chemical potential and optical absorption spectra on the defect concentration are analyzed in the energy range of absorbed photons ћω < 17 eV. It is shown that the energy of the electron transition from the np band to both the conduction band and to acceptor states resulting from the introduction of Group-III atoms into the hydroxysiloxane structure can be adjusted by varying the degree of substitution of silanol groups. The results can be used for the selection of film materials with the desired electron energy spectrum for microand nanoelectronics technology.