Search results for "Phosphorene"
showing 3 items of 3 documents
Few layer 2D pnictogens catalyze the alkylation of soft nucleophiles with esters
2019
Group 15 elements in zero oxidation state (P, As, Sb and Bi), also called pnictogens, are rarely used in catalysis due to the difficulties associated in preparing well–structured and stable materials. Here, we report on the synthesis of highly exfoliated, few layer 2D phosphorene and antimonene in zero oxidation state, suspended in an ionic liquid, with the native atoms ready to interact with external reagents while avoiding aerobic or aqueous decomposition pathways, and on their use as efficient catalysts for the alkylation of nucleophiles with esters. The few layer pnictogen material circumvents the extremely harsh reaction conditions associated to previous superacid–catalyzed alkylations…
Novel 2D boron nitride with optimal direct band gap: A theoretical prediction
2022
Abstract A novel structurally stable 2D-boron nitride material, namely di-BN, is predicted by means of the first-principles simulations. This monolayer BN system is composed of the azo (N-N) and diboron (B-B) groups. Its in-plane stiffness is close to the monolayer h-BN. Usually, the boron nitride materials are semiconductors with large band gaps. However, the monolayer di-BN possesses a moderate direct band gap of 1.622 eV obtained from our HSE06 calculation. Although the GW correction enlarges the band gap to 2.446 eV, this value is still in the range of the visible light. The detailed investigation of its band arrangement reveals that this material is able to product hydrogen molecules i…
Density-functional tight-binding modeling of electromechanics of phosphorene
2018
Single-layer black phosphorus or phosphorene is a two-dimensional material made from a puckered honeycomb structure. It is a semiconductor with a tunable band gap and both its mechanical and electronic properties are highly asymmetric because of the puckering. Recently there has been numerous computational studies and some experimental works trying to bring deeper understanding about this relatively new 2D material. In this study we simulate phosphorene using computationally low-cost density functional tight-binding (DFTB) method to see how stretching, shearing and bending affect its electronic properties. The band structure analysis shows that there is a relation between shearing and bendi…