Structural stability and intriguing electronic properties of two-dimensional transition metal dichalcogenide alloys

Physical Chemistry Chemical Physics : PCCP
Xiao YuanYouyong Li

Abstract

Based on the first-principles calculations, we systematically studied the structures and electronic properties of two-dimensional (2D) transition metal dichalcogenide (TMD) alloys with half-to-half mixing of S and Se. Using the chemical potentials of S and Se, the energetic phase diagrams for both single phases and mixed phases of TMD were constructed. A new heterolayer structure (for Sc and Ti) and alternating structure (for Cr, Mn, Fe, Zr, Mo, and W) were proposed for the first time, which were thermodynamically stable for MSSe alloys under the S-poor (relatively low chemical potential of S) and Se-rich (relatively high chemical potential of Se) conditions, and further compared with the disordered structures. Moreover, band gaps, carrier effective mass, and work functions were calculated for these stable mixed phases. Compared to the single phases of MS2 and MSe2, MSSe alloys showed superior electronic properties including tunable band gaps and work functions. Importantly, the significantly reduced effective mass of the carriers in the MSSe alloys may induce higher carrier mobility, providing better performance of TMD materials in electronic devices.

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Dec 15, 1996·Physical Review. B, Condensed Matter·J P PerdewY Wang
Dec 15, 2011·ACS Nano·Zongyou YinHua Zhang
Aug 7, 2012·Nano Letters·Han WangTomas Palacios
Nov 8, 2012·Nature Nanotechnology·Qing Hua WangMichael S Strano
Jun 12, 2013·Nature Nanotechnology·Oriol Lopez-SanchezAndras Kis
Jun 25, 2013·Journal of the American Chemical Society·Mark A LukowskiSong Jin
Feb 26, 2014·Journal of the American Chemical Society·Honglai LiXiangfeng Duan
Oct 7, 2014·Nature Nanotechnology·F H L KoppensM Polini
Apr 4, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Nicholas A LanzilloSaroj K Nayak
Apr 14, 2015·Physical Chemistry Chemical Physics : PCCP·Ningning YuYouyong Li
Dec 6, 2012·The Journal of Physical Chemistry Letters·Hannu-Pekka Komsa, Arkady V Krasheninnikov
Sep 22, 2015·Chemical Communications : Chem Comm·Xianpei RenShengzhong Frank Liu

❮ Previous
Next ❯

Citations

Nov 14, 2017·Chemistry : a European Journal·Dan ZhangWenping Sun

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.