Teng Yang,1 Baojuan Dong,1 Jizhang Wang,1 Zhidong Zhang,1 Jie Guan,1,2 Kaci Kuntz,3 Scott C. Warren,4 and David Tománek1,2,* 1Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, People’s Republic of China 2Physics and Astronomy Department, Michigan State University, East Lansing, Michigan 48824, USA 3Department of Chemis...

We report a first-principles study on the elastic, vibrational, and electronic properties of the recently synthesized phosphorene. By calculating the Grüneisen parameters, we evaluate the frequency shift of the Raman and infrared active modes via symmetric biaxial strain. We also study a strain-induced semiconductor-metal transition, the gap size, and the effective mass of carriers in various s...

Abstract The rapidly growing demand for high-performance and low-power electronic photonic devices has driven attention towards novel two-dimensional (2D) layered materials. In this regard, 2D materials, including graphene, molybdenum disulfide (MoS 2 ), newly discovered phosphorene, have the potential to take over existing semiconductor industry due their intriguing features, such as excellent...

Starting from the rigorous quantum-field-theory formalism, we derive a formula for screened conductivity designed to study coupling of light with elementary electron excitations and ensuing electromagnetic modes in two-dimensional (2D) semiconductors. The latter physical quantity consists three fully separable parts, namely, intraband, interband, ladder conductivities, is calculated beyond rand...

The electronic and optical properties of B or Si single-doped phosphorene ones co-doped are computed compared by first-principles calculations. By doping, the bandgap decreases from 0.92 to 0.65 eV, while doping directly changes system a direct semiconductor metal. Compared with pristine phosphorene, absorption Si-doped is red shifted. black phosphorus can be regulated changing distance positio...

In this work we study the intercalation of monolayer phosphorene with nitrogen, lithium and calcium for exploring prospects spintronic applications. The electronic magnetic properties intercalated structure are investigated via density functional theory to obtain band spin polarized states. Albeit data show vanishing gap, a noticeable difference emerges in densities up down states induced by in...