Magneto-electronics, transport properties, and tuning effects of arsenene armchair nanotubes doped with transition metal atoms

Abstract

Recently, the arsenic monolayer has been successfully fabricated by micromechanical stripping. However, it is a non-magnetic semiconductor, including its derivatives. Here, we theoretically explore how to induce magnetism for arsenene armchair nanotubes (AsANTs) with a low-concentration TM (TM = Co, Y, Rh, Ni, Mo, Ru) atom doping, especially focusing on their structural stability, magneto-electronic property, carrier mobility, and strain effects. The high stability of these doped tubes are confirmed by the calculated binding energy and formation energy, as well as Forcite annealing molecular dynamics simulations. The AsANT can act as bandgap narrowed non-magnetic semiconductors or highly spin-polarized magnetic semiconductors (half-semiconductor or bipolar magnetic semiconductor) depending on TM types, suggesting different promising applications such as developing infrared photodetectors with broadband detectionin or spintronic devices. The magnetic thermal stability beyond room temperature is predicted for doped tubes. Furthermore, the carrier mobility of AsANTs can be tuned into a wide region by TM doping, but it is enhanced in most cases. The carrier and spin polarity of mobility can also be clearly observed. Particularly, the applied strain can induce a rich magnetic phase transition among a half-semiconductor, half-metal, bipolar magnetic semiconductor and nonmagnetic state. Furthermore, the presented stepwise change of total magnetic moment between high magnetized and nonmagnetic states is highly desirable for engineering a mechanical switch which can reversibly work between magnetism and demagnetism to control spin-polarized transport by applying strain.

The electronic and optical properties of silicon doped on arsenic and antimony nanotubes: a first-principles study

“…For the zigzag types, a comparison with other nanotubes indicates that the bandgap is similar to that of BN or GaN nanotubes with an indirect gap, 9,[40][41][42] which is more suitable for transistor applications. The change in the bandgap of silicon-doped arsenic tubes is consistent with that of transition metal atom 43 doped armchair-type arsenic tubes, as well as the change in the bandgap of arsenic tubes under strain. 25 To analyze the effect of doping in armchair-As/SbNTs, the relevant PDOS of s and p orbitals of arsenic, antimony and silicon elements are plotted in Fig.…”

Metal‐2D Semiconductor Hybrid Nano‐Structure Catalyst: A New Frontier of Heterogeneous Catalysis

“…As early as 2009, our group designed the Au@TiO 2 /MCM‐41 and Au@TiO 2 /MCM‐22 catalysts, used the characteristics of oxides and molecular sieve at the same time, discovered the ingenuity and excellent catalytic performance of the hybrid nanostructure catalyst. To use the special nanostructure and the synergistic effect, we combine metal nanoparticles, semiconductor metal oxide and support (such as activated carbon (AC) and molecular sieve (SBA‐15)) to develop a novel metal‐2D semiconductor metal oxides hybrid nano‐structure catalyst [64–68] . According to in‐depth research, we found that the challenge of this catalyst was to maintain a stable catalyst structure and improve the atomic utilization of noble metals.…”

“… Hydrogenation of phenol(a), [68] benzaldehyde(b, c) [68,67] and nitrobenzene and chloronitrobenzene(d) on different catalysts [65] …”

Stacking and tuning effects on magneto-electronic and electric contact features for arsenene/Fe3GeTe2 van der Waals heterostructure

“…The geometry optimization, examination of structural stability, and calculations of magneto-electronic properties for the As/FGT vdW heterostructure are performed by the first-principles method based on the density functional theory (DFT), as implemented in Atomistix ToolKit [46], which has been widely employed to investigate nano-material properties [47][48][49][50][51]. To solve the Kohn-Sham equation, we choose the Perdew-Burke-Ernzerhof functional in the spin polarized generalized gradient approximation as the exchange correlation potential, and Troullier-Martins norm-conserving pseudopotential are used to represent the atom core.…”