Investigating and comparing structural, electronic and optical properties of chi-3-Borophene in monolayer, nanoribbon and nanotube modes as a transparent metal
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. However, growing borophene on the Ag (111) surface can help stabilize the structure. The material has a very high optical transparency, thus becoming a very good candidate in photovoltaic and touch screen applications. Specifically, zigzag BNTs have a nearly 100% optical transmission in visible, UV, and portions of the IR spectrum. The absorption coefficient is considerably decreased in (12,0) and (16,0) BNTs compared to armchair BNTs and borophene ML in the IR, visible, and UV spectrum. The refractive index is below unity for a wide range of energy between IR and UV for ML along the x-direction, (0,6), (0,8) BNTs, indicating superluminosity.