Investigating and comparing structural, electronic and optical properties of chi-3-Borophene in monolayer, nanoribbon and nanotube modes as a transparent metal

OpenMX - Vesta The density functional theory (DFT) was adopted to evaluate the electronic, structural, and optical properties of chi-3-borophene ML, BNRs, and BNTs structures using the OpenMX simulation package. Also, the effect of oxidation on the stability of borophene was studied.

The cohesive energy of oxidized borophene (25% O-defected), (0,3) zigzag nanoribbon, (5,0) armchair nanoribbon, zigzag (12,0) and (16,0), and armchair (0,6) and (0,8) BNTs equaled 3.25, 3.24, 3.27, 3.41, 3.43, 3.43, and 3.44 eV, respectively, and their relative stability is as follows: pristine ML > (0,8) BNT > (0,6) BNT > (16,0) BNT > (12,0) BNT > (5,0) armchair NR > 25% O-defected borophene > (0,3) zigzag NR. We concluded that the adsorption of oxygen on boron ML is barrierless, and this reduces stability because any changes trying to buckle the structure lower its stability.