Engineering the Band Structures of Zigzag Blue Phosphorene and Arsenene Nanoribbons by Incorporating Edge Corrugations: A First Principles Exploration

Abstract

Using first principles calculations, we have presented a short study on modulation of band structures and electronic properties of zigzag blue phosphorene (ZbPNR) and arsenene nanoribbons (ZANR) by etching the edges of NRs. We have taken the width of both NRs as N = 8 and corrugated the edges in a cosine-like manner. Optimizing every structure and further investigating their stabilities, it was seen that both the etched NRs are energetically feasible. From the computed band structures, the band gaps were seen to be increased for both the NRs on increasing number of etched layers and direct gap semiconductor nature was recorded. Highest energy gap observed were 2.26 and 2.41 eV for ZbPNR and ZANR, respectively. On further application of electric field, we observed the very interesting semiconductor-to-metallic property transition which was explained by wave function plots. Being elements of same group, a similar trend of band gaps modulations was observed for both NRs. This fascinating method of electronic property tuning of the studied NRs can be useful in various nanoscale electronic applications.

A Theoretical Study of Armchair Antimonene Nanoribbons in the Presence of Uniaxial Strain Based on First-Principles Calculations

“…Many researchers have been investigating means to open the bandgap in graphene, such as through the fabrication of graphene nanoribbons (GNRs), which are one-dimensional (1D) materials. , The bandgap of GNRs is inversely proportional to the width of the generated ribbons. After the discovery of graphene, other 2D materials, such as silicene, germanene, molybdenum disulfide (MoS 2 ), phosphorene, arsenene, and antimonene have been realized and investigated. − In addition to their unique properties, 2D materials of group V elements, unlike graphene sheets, have an intrinsic bandgap, making them more promising candidates for future nanoelectronic devices. Recently, several theoretical studies have focused on the geometric, optical, and electronic properties of phosphorene, arsenene, antimonene, and bismuthene. − Several research groups have successfully synthesized 2D materials of group V elements using exfoliation or growth on different substrates. − The ability to synthesize these films increases their potential for a wide range of applications from electronic, optoelectronic, and spintronic devices to sensors and actuators; further potential applications include thermoelectrics, energy conservation, and storage devices. − …”

“…After the discovery of graphene, other 2D materials, such as silicene, germanene, molybdenum disulfide (MoS 2 ), phosphorene, arsenene, and antimonene have been realized and investigated. 8 − 11 In addition to their unique properties, 2D materials of group V elements, unlike graphene sheets, have an intrinsic bandgap, making them more promising candidates for future nanoelectronic devices. Recently, several theoretical studies have focused on the geometric, optical, and electronic properties of phosphorene, arsenene, antimonene, and bismuthene.…”

“…Recently, several theoretical studies have focused on the geometric, optical, and electronic properties of phosphorene, arsenene, antimonene, and bismuthene. 11 − 15 Several research groups have successfully synthesized 2D materials of group V elements using exfoliation or growth on different substrates. 16 − 20 The ability to synthesize these films increases their potential for a wide range of applications from electronic, optoelectronic, and spintronic devices to sensors and actuators; further potential applications include thermoelectrics, energy conservation, and storage devices.…”

Properties of Blue Phosphorene Nanoribbon-P3HT Polymer Heterostructures: DFT First Principles Calculations

“…DFT calculations have identified tunable electronic and dielectric properties in ultra-narrow BP nanoribbons [18], while theoretical investigations within the same formalism regarding transport properties in these nanosystems indicate the possibility of controlling them through edge passivation with different groups [19]. Similarly, the effect of edge corrugation in zigzag BP nanoribbons is predicted as a tool for bandgap engineering, leading to their increase and transition to a direct character [20]. As for applications, various reports mention a variety of possibilities.…”