Mulliken population charge transfer calculation quantumwise

#Mulliken population charge transfer calculation quantumwise series#

Mulliken population analysis shows that the B 0-B bond is mainly covalent bond, but there is also a small amount of ionic bond. Due to the orbital hybridization between a small number of Al-3p electrons and Ga-4p state electrons and a large number of B 2p state electrons near the Fermi level, the band gap of borophene changes and the peak value of the electron density of states reduces after doping. The band gap becomes wider after Al and Ga doping, and the band gap values are 1.437вЂ‰eV and 1.422вЂ‰eV, respectively. The results show that О±-sheet borophene is an indirect band gap semiconductor with 1.396вЂ‰eV. We calculate the geometric structure, electronic structure, Mulliken population analysis, and optical properties of impurity ( XвЂ‰=вЂ‰Al, Ga) doped О±-sheet borophene. In this work, we focus on the effect of doping on the photoelectric properties of borophene by using the first-principles pseudopotential plane wave method. Especially in the field of semiconductor optoelectronics, there is no related research on the modulation of photoelectric properties of borophene. However, most of the research is still in its infancy and has not been studied in depth.

#Mulliken population charge transfer calculation quantumwise series#

Borophene is a new type of two-dimensional material with a series of unique and diversified properties.