Stability and electronic properties of XO (X = Be, Mg, Zn, Cd) biphenylene and graphenylene networks: A first-principles study
Yusuf Zuntu Abdullahi, Fatih Ersan
Abstract
The ultrawide bandgap semiconducting property of materials is key to the development of advanced optoelectronic nanodevices with potential applications in flexible and transparent electronics and high-power radio frequency electronics. Here, a series of nonmagnetic porous XO (X = Be, Mg, Zn, and Cd) biphenylene- and graphenylene-type structures are predicted using the first-principles calculations based on the density functional theory (DFT). DFT results proved that XO monolayers exhibit excellent energetic, mechanical, dynamic, and thermal stabilities. The Heyd–Scuseria–Ernzerhof calculations show that the XO-biphenylene and graphenylene structures exhibit narrow, wide, ultra-wide, and insulating semiconducting electronic properties. We then investigated the bandgaps dependent on the thickness of the XO layer and found that the bandgaps decrease uniformly as the number of XO-biphenylene and -graphenylene layers increases. These remarkable electronic properties of XO structures expand the potential of porous oxide materials for the development of practical optoelectronic and thermoelectric nanodevices.