Constructing van der Waals heterostructures can enhance two-dimensional (2D) materials with desired properties and greatly extend the applications of the original materials.

Using first-principles calculations, we propose a class of unexplored binary V–V compound semiconductors with monolayer black phosphorene and blue phosphorene structures.

We present first-principles density-functional calculations for the structural, electronic, and magnetic properties of substitutional 3d transition metal (TM) impurities in two-dimensional black and blue phosphorenes. We find that the magnetic properties of such substitutional impurities can be understood in terms of a simple model based on the Hund’s rule. The TM-doped black phosphorenes with Ti, V, Cr, Mn, Fe, and Ni impurities show dilute magnetic semiconductor (DMS) properties while those with Sc and Co impurities show nonmagnetic properties. On the other hand, the TM-doped blue phosphorenes with V, Cr, Mn, and Fe impurities show DMS properties, with Ni impurity showing half-metal properties, whereas Sc- and Co-doped systems show nonmagnetic properties. We identify two different regimes depending on the occupation of the hybridized electronic states of TM and phosphorous atoms: (i) bonding states are completely empty or filled for Sc- and Co-doped black and blue phosphorenes, leading to nonmagnetic; (ii) non-bonding d states are partially occupied for Ti-, V-, Cr-, Mn-, Fe- and Ni-doped black and blue phosphorenes, giving rise to large and localized spin moments. These results provide a new route for the potential applications of dilute magnetic semiconductor and half-metal in spintronic devices by employing black and blue phosphorenes. PACS numbers: 73.22.-f, 75.50.Pp, 75.75. + a

Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of electronic and optoelectronic devices. In this letter, first principles calculations are employed to explore the structural and electronic properties of the GeSe/phosphorene van der Waals (vdW) p-n heterostructure. Our results suggest that this heterostructure has an intrinsic type-II band alignment and indirect band gap. Moreover, we also find that an intriguing indirect-direct and insulator-metal transition can be induced by strain. In addition, spontaneous electron-hole charge separation is expected to occur, implying that the GeSe/phosphorene heterostructure is a good candidate for applications in optoelectronics. These results provide a route for applications of the GeSe/phosphorene vdW heterostructure in future flexible electronics, optoelectronics, and semiconductor devices.

Using first-principles calculations, we design a novel 2D vertical MoSe ₂ /MoSi ₂ N ₄ vdWH, which has high carrier mobility up to 10 ⁴ cm ² V ⁻¹ s ⁻¹ and easily tunable electronic properties.