Abstract

Group IV and V monolayers are very crucial 2D materials for their high carrier mobilities, tunable band gaps, and optical linear dichroism. Very recently, a novel group IV–V binary compound, {hbox {Sn}}_2{hbox {Bi}}, has been synthesized on silicon substrate, and has shown very interesting electronic properties. Further investigations have revealed that the monolayer would be stable in freestanding form by hydrogenation. Inspired by this, by means of first-principles calculations, we systematically predict and investigate eight counterparts of {hbox {Sn}}_2{hbox {Bi}}, namely {hbox {Si}}_2{hbox {P}}, {hbox {Si}}_2{hbox {As}}, {hbox {Si}}_2{hbox {Sb}}, {hbox {Si}}_2{hbox {Bi}}, {hbox {Ge}}_2{hbox {P}}, {hbox {Ge}}_2{hbox {As}}, {hbox {Ge}}_2{hbox {Sb}}, and {hbox {Ge}}_2{hbox {Bi}}. The cohesive energies, phonon dispersions, and AIMD calculations show that, similar to {hbox {Sn}}_2{hbox {Bi}}, all of these freestanding monolayers are stable in hydrogenated form. These hydrogenated monolayers are semiconductors with wide band gaps, which are favorable for opto-electronic purposes. The {hbox {Si}}_2{hbox {YH}}_2 and {hbox {Ge}}_2{hbox {YH}}_2 structures possess indirect and direct band gaps, respectively. They represent very interesting optical characteristics, such as good absorption in the visible region and linear dichroism, which are crucial for solar cell and beam-splitting devices, respectively. Finally, the {hbox {Si}}_2{hbox {SbH}}_2 and {hbox {Si}}_2{hbox {BiH}}_2 monolayers have suitable band gaps and band edge positions for photocatalytic water splitting. Summarily, our investigations offer very interesting and promising properties for this family of binary compounds. We hope that our predictions open ways to new experimental studies and fabrication of suitable 2D materials for next generation opto-electronic and photocatalytic devices.

Highlights

  • The high tower of the contemporary technology is built by blocks of silicon and germanium

  • A number of recent theoretical works were performed on group IV-V 2D binary compounds and reported interesting results in thermoelectricity for SiX ( X = N, P, As, Sb, and Bi)[25], visible-light photohydrolytic catalysts for ­SiP26, strain-tunable electron mobility for XY ( X = C, Si, and Ge, and Y = N, P, and As)[27], and ORR applications in novel fuel cells for metal (Ni, Pd, Pt, and Ru) complexes in graphene basal p­ lanes[28]

  • Through the structural optimization with the generalized gradient approximation (GGA)-PBE exchange-correlation, the relaxed lattice constants and bond lengths were calculated in the range of 6.33 to 7.23 Å and 2.26 to 2.75 Å, respectively

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Summary

Introduction

The high tower of the contemporary technology is built by blocks of silicon and germanium. One can realize that all the predicted monolayers are more stable than the hydrogenated Sn2Bi ( Sn2BiH2 ), which was discussed in our previous study to have a cohesive energy of − 2.95 eV/atom[35].

Results
Conclusion
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