Single-layer MoS2is a direct-gap semiconductor whose band edges character is dominated by the d-orbitals of the Mo atoms. It follows that substitutional doping of the Mo atoms has a significant impact on the material’s electronic properties, namely the size of the band gap and the position of the Fermi level. Here, density functional theory is used along with the G0W0method to examine the effects of substituting Mo with four different transition metal dopants: Nb, Tc, Ta, and Re. Nb and Ta possess one less valence electron than Mo does and are therefore p-type dopants, while Re and Tc are n-type dopants, having one more valence electron than Mo has. Four types of substitutional structures are considered for each dopant species: isolated atoms, lines, three-atom clusters centered on a S atom (c3s), and three-atom clusters centered on a hole (c3h). The c3h structure is found to be the most stable configuration for all dopant species. However, electronic structure calculations reveal that isolated dopants are preferable for efficient n- or p-type performance. Lastly, it is shown that photoluminescence measurements can provide valuable insight into the atomic structure of the doped material. Understanding these properties of substitutionally-doped MoS2can allow for its successful implementation into cutting-edge solid state devices.
- Award ID(s):
- 2035518
- NSF-PAR ID:
- 10324965
- Date Published:
- Journal Name:
- Journal of Materials Chemistry C
- ISSN:
- 2050-7526
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
More Like this
-
more » « less
Abstract -
more » « less
Wafer-scale synthesis of p-type TMD films is critical for its commercialization in next-generation electro/optoelectronics. In this work, wafer-scale intrinsic n-type WS2films and in situ Nb-doped p-type WS2films were synthesized through atomic layer deposition (ALD) on 8-inch
α -Al2O3/Si wafers, 2-inch sapphire, and 1 cm2GaN substrate pieces. The Nb doping concentration was precisely controlled by altering cycle number of Nb precursor and activated by postannealing. WS2n-FETs and Nb-doped p-FETs with different Nb concentrations have been fabricated using CMOS-compatible processes. X-ray photoelectron spectroscopy, Raman spectroscopy, and Hall measurements confirmed the effective substitutional doping with Nb. The on/off ratio and electron mobility of WS2n-FET are as high as 105and 6.85 cm2 V-1 s-1, respectively. In WS2p-FET with 15-cycle Nb doping, the on/off ratio and hole mobility are 10 and 0.016 cm2 V-1 s-1, respectively. The p-n structure based on n- and p- type WS2films was proved with a 104rectifying ratio. The realization of controllablein situ Nb-doped WS2films paved a way for fabricating wafer-scale complementary WS2FETs. -
more » « less
Abstract Recently, room temperature superconductivity was measured in a carbonaceous sulfur hydride material whose identity remains unknown. Herein, first-principles calculations are performed to provide a chemical basis for structural candidates derived by doping H3S with low levels of carbon. Pressure stabilizes unusual bonding configurations about the carbon atoms, which can be six-fold coordinated as CH6entities within the cubic H3S framework, or four-fold coordinated as methane intercalated into the H-S lattice, with or without an additional hydrogen in the framework. The doping breaks degenerate bands, lowering the density of states at the Fermi level (
N F), and localizing electrons in C-H bonds. Low levels of CH4doping do not increaseN Fto values as high as those calculated for$$Im\bar{3}m$$ R 3m -H3S. The implications of carbon doping on the superconducting properties are discussed. -
more » « less
Abstract The interface between 2D topological Dirac states and an
s ‐wave superconductor is expected to support Majorana‐bound states (MBS) that can be used for quantum computing applications. Realizing these novel states of matter and their applications requires control over superconductivity and spin‐orbit coupling to achieve spin‐momentum‐locked topological interface states (TIS) which are simultaneously superconducting. While signatures of MBS have been observed in the magnetic vortex cores of bulk FeTe0.55Se0.45, inhomogeneity and disorder from doping make these signatures unclear and inconsistent between vortices. Here superconductivity is reported in monolayer (ML) FeTe1–ySey(Fe(Te,Se)) grown on Bi2Te3by molecular beam epitaxy (MBE). Spin and angle‐resolved photoemission spectroscopy (SARPES) directly resolve the interfacial spin and electronic structure of Fe(Te,Se)/Bi2Te3heterostructures. Fory = 0.25, the Fe(Te,Se) electronic structure is found to overlap with the Bi2Te3TIS and the desired spin‐momentum locking is not observed. In contrast, fory = 0.1, reduced inhomogeneity measured by scanning tunneling microscopy (STM) and a smaller Fe(Te,Se) Fermi surface with clear spin‐momentum locking in the topological states are found. Hence, it is demonstrated that the Fe(Te,Se)/Bi2Te3system is a highly tunable platform for realizing MBS where reduced doping can improve characteristics important for Majorana interrogation and potential applications. -
more » « less
Abstract Oxygen vacancy is known to play an important role for the physical properties in SrTiO3(STO)-based systems. On the surface, rich structural reconstructions had been reported owing to the oxygen vacancies, giving rise to metallic surface states and unusual surface phonon modes. More recently, an intriguing phenomenon of a huge superconducting transition temperature enhancement was discovered in a monolayer FeSe on STO substrate, where the surface reconstructed STO (SR-STO) may play a role. In this work, SR-STO substrates were prepared via thermal annealing in ultra-high vacuum followed by low energy electron diffraction analyses on surface structures. Thin Nb films with different thicknesses (
d ) were then deposited on the SR-STO. The detailed studies of the magnetotransport and superconducting property in the Al(1 nm)/Nb(d )/SR-STO samples revealed a large positive magnetoresistance and a pronounced resistance peak near the onset of the resistive superconducting transition in the presence of an in-plane field. Remarkably, the amplitude of the resistance peak increases with increasing fields, reaching a value of nearly 57% of the normal state resistance at 9 T. Such resistance peaks were absent in the control samples of Al(1 nm)/Nb(d )/STO and Al(1 nm)/Nb(d )/SiO2. Combining with DFT calculations for SR-STO, we attribute the resistance peak to the interface resistance from the proximity coupling of the superconducting niobium to the field-enhanced long-range magnetic order in SR-STO that arises from the spin-polarized in-gap states due to oxygen vacancies.
- Free Publicly Accessible Full Text
-
Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.1039/D2TC01173E
