Tuning the electronic properties of transition-metal trichalcogenides via tensile strain

Nanoscale
Ming LiXiao Cheng Zeng

Abstract

A comprehensive study of the effect of tensile strain (ε = 0% to 8%) on the electronic structures of two-dimensional (2D) transition-metal trichalcogenide (TMTC) monolayers MX3 (M = Ti, Zr, Hf, Nb; X = S, Se Te) is performed on the basis of density functional theory (DFT) computation. The unstrained TiS3, ZrS3, ZrSe3, HfS3, HfSe3 and NbS3 monolayers are predicted to be semiconductors with their bandgap ranging from 0.80 to 1.94 eV. Our DFT computations show that the biaxial and uniaxial tensile strains can effectively modify the bandgap of many TMTC monolayers. In particular, we find that ZrS3 and HfS3 monolayers undergo an indirect-to-direct bandgap transition with increasing tensile strain. The indirect bandgaps of ZrSe3 and HfSe3 monolayers also increase with the tensile strain. Both ZrTe3 and HfTe3 monolayers are predicted to be metals, but can be transformed into indirect bandgap semiconductors at ε = 4% and ε = 6%, respectively. Importantly, the TiS3 monolayer can retain its direct-bandgap feature over a range of biaxial or uniaxial tensile strains (up to 8%). The highly tunable direct bandgaps of MS3 (M = Hf, Ti, and Zr) by strain and the availability of metallic and semiconducting properties of MTe3 (M = Hf and Zr) prov...Continue Reading

References

Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jun 26, 2009·Journal of the American Chemical Society·Yafei LiZhongfang Chen
Mar 17, 2010·Nano Letters·Andrea SplendianiFeng Wang
Jan 15, 2011·Physical Review Letters·Kin Fai MakTony F Heinz
Feb 1, 2011·Nature Nanotechnology·B RadisavljevicA Kis
Feb 5, 2011·Science·Jonathan N ColemanValeria Nicolosi
Jul 28, 2011·Nano Letters·Youngki YoonSayeef Salahuddin
Jul 29, 2011·Advanced Materials·Ronan J SmithJonathan N Coleman
Nov 15, 2011·ACS Nano·Branimir RadisavljevicAndras Kis
Aug 7, 2012·Nano Letters·Han WangTomas Palacios
Aug 23, 2012·Physical Chemistry Chemical Physics : PCCP·Peng LuXiao Cheng Zeng
Oct 13, 2012·ACS Nano·Yungang ZhouFei Gao
Nov 8, 2012·Nature Nanotechnology·Qing Hua WangMichael S Strano
Mar 21, 2013·Nature Chemistry·Manish ChhowallaHua Zhang
Jul 4, 2013·Nano Letters·Hiram J ConleyKirill I Bolotin
Oct 3, 2013·Nano Letters·Andres Castellanos-GomezGary A Steele
Apr 1, 2014·Nanoscale·Liangzhi KouThomas Frauenheim
Mar 17, 2015·Advanced Materials·Joshua O IslandAndres Castellanos-Gomez
Jun 30, 2015·Physical Chemistry Chemical Physics : PCCP·Yingdi JinJinlong Yang
Jul 2, 2015·Nanoscale·Alexey LipatovAlexander Sinitskii

❮ Previous
Next ❯

Citations

Apr 1, 2016·Physical Chemistry Chemical Physics : PCCP·Jun Kang, Lin-Wang Wang
May 14, 2016·Physical Chemistry Chemical Physics : PCCP·Yierpan AierkenFrancois M Peeters
Jul 1, 2016·ACS Applied Materials & Interfaces·Qiannan CuiHui Zhao
Oct 21, 2016·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Fadil IyikanatHasan Sahin
May 24, 2018·Nanotechnology·Ming LiXiao Cheng Zeng
Jan 1, 2019·Nanoscale Horizons : the Home for Rapid Reports of Exceptional Significance in Nanoscience and Nanotechnolgy·Yu GuoXiao Cheng Zeng
Jul 26, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Limei FangSheng-Nian Luo
Apr 15, 2020·Nanomaterials·Foad GhasemiAndres Castellanos-Gomez
Nov 22, 2017·ACS Applied Materials & Interfaces·Xianghong NiuJinlan Wang
Dec 12, 2017·ACS Nano·Carmen C Mayorga-MartinezMartin Pumera
Oct 3, 2021·Advanced Materials·Hao LiAndres Castellanos-Gomez
Nov 10, 2021·Nanoscale·Luca BignardiSilvano Lizzit

❮ 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.