A First-Principles Investigation of Spintronic Capabilities of Nitrophosphorene Doped With 3d Transition Metals

There has been search for materials with spintronics properties as they have potential advantages in data transfer and storage over their conventional electronics counterparts. Notably, phosphorene is at the center of such material search with its widely tunable band gap and high carrier mobility. Nitrophosphorene (PN), a newly discovered material in 2017, is considered to be a superior semiconductor to Black Phosphorene (BP) because of its larger band gap. However, unlike BP, whose spintronic properties have been well studied, little is known about the spintronic properties of PN. We present strong evidence that PN is potentially an even better material for spintronics than BP. Specifically, we used first-principles calculations to investigate the spintronic properties of 3d transition metal-doped PN. Sc, Cr, and Co doping result in a DMS. V, Mn, and Fe doping result in a half metal, and Ti and Ni doping result in a semiconductor with no magnetization. We also compared the spintronic properties of interstitial Mn-doped PN and interstitial Mn-doped BP. Although both of them are half-metals, Mn-doped PN has a higher magnetization and band gap. Our discovery in PN spintronics contributes to the recent advances in the fundamental studies and search for spintronics materials.