S vacancy enhanced ferromagnetism in Mn-doped monolayer MoS2: A hybrid functional study
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2020.111043
Abstract: Abstract Electronic and magnetic properties of monolayer MoS2 with a Mn dopant and a native S vacancy (VS) has been systematically investigated using hybrid functional method, so as to predict and interpret the influence of… read more here.
Keywords: mos2; doped monolayer; monolayer mos2; ferromagnetism doped ... See more keywords
Exploration of Ni-doped BN monolayer as a promising gas sensor for air decomposed species in the high-voltage switchgears
Sign Up to like & getrecommendations! Published in 2021 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2021.113175
Abstract: Abstract In this work, we propose Ni-doped h-BN (Ni-BN) monolayer as a promising gas sensor for NOx (x = 1–2) detection based on first-principles theory, in order to evaluate the operation status of the high-voltage switchgear. The… read more here.
Keywords: promising; doped monolayer; gas sensor; monolayer ... See more keywords
Half-metal to magnetic semiconductor transition in Mn-doped monolayer Bi2O2Se tuned by strain
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Magnetism and Magnetic Materials"
DOI: 10.1016/j.jmmm.2019.02.059
Abstract: Abstract Recently, Bi2O2Se is discovered as a promising two-dimensional (2D) semiconductor for next generation electronics because of its stability in air, high Hall mobility and on/off ratio at room-temperature. Using first-principles calculations, we predict half-metallicity… read more here.
Keywords: doped monolayer; transition; semiconductor; monolayer bi2o2se ... See more keywords
Structural, electronic, magnetic, and optical properties of monolayer WS2 doped with Co-X6 (X = S, N, O, and F)
Sign Up to like & getrecommendations! Published in 2019 at "Thin Solid Films"
DOI: 10.1016/j.tsf.2019.02.025
Abstract: Abstract The effect of cluster Co-X6 (X = S, N, O, and F) doping on the structural, electronic, magnetic, and optical properties of monolayer WS2 were studied by using the first-principles methods, and the results were compared… read more here.
Keywords: doped monolayer; cluster; monolayer ws2; structural electronic ... See more keywords
Computational investigation of structural, magnetic, electronic and optical properties of the cluster Mn-X6 (X=P, S, Cl, Br or Te) doped monolayer WSe2
Sign Up to like & getrecommendations! Published in 2021 at "Thin Solid Films"
DOI: 10.1016/j.tsf.2021.138793
Abstract: Abstarct We perform systematic first-principles calculations to clarify the effects of the cluster Mn-X6 (X=P, S, Cl, Br or Te) doping on the structural, electronic, magnetic and optical properties of monolayer WSe2. The smaller formation… read more here.
Keywords: monolayer wse2; doped monolayer; monolayer; cluster doped ... See more keywords
Electronic and Near-Infrared-II Optical Properties of I-Doped Monolayer MoTe2: A First-Principles Study
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c00071
Abstract: Near-infrared-II (NIR-II, 1000–1700 nm) fluorescence imaging is widely used for in vivo biological imaging. With the unique electronic structures and capability of band-gap engineering, two-dimensional (2D) materials can be potential candidates for NIR-II imaging. Herein,… read more here.
Keywords: doped monolayer; near infrared; monolayer mote2; optical properties ... See more keywords
Orienting spins in dually doped monolayer MoS2: from one-sided to double-sided doping.
Sign Up to like & getrecommendations! Published in 2017 at "Chemical communications"
DOI: 10.1039/c7cc01560g
Abstract: Electron spins of the doped monolayer MoS2 were aligned by placing two magnetic impurities at sulfur vacancies, both on the same side and different sides of the slab. Origins of the calculated magnetisms are beyond… read more here.
Keywords: orienting spins; doped monolayer; monolayer mos2; spins dually ... See more keywords
Tunable electronic structure and magnetic properties of Mn–NM (NM = B, C, N and S) co-doped monolayer WSe2
Sign Up to like & getrecommendations! Published in 2019 at "Modern Physics Letters B"
DOI: 10.1142/s0217984919504463
Abstract: Searching two-dimensional (2D) magnetic materials with high spin polarization is important for the development and application of next-generation spintronic devices. Here, based on spin-polarized d... read more here.
Keywords: tunable electronic; electronic structure; magnetic properties; doped monolayer ... See more keywords
Formaldehyde Molecules Adsorption on Zn Doped Monolayer MoS2: A First-Principles Calculation
Sign Up to like & getrecommendations! Published in 2020 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2020.605311
Abstract: Based on the first principles of density functional theory, the adsorption behavior of H2CO on original monolayer MoS2 and Zn doped monolayer MoS2 was studied. The results show that the adsorption of H2CO on the… read more here.
Keywords: adsorption; h2co; doped monolayer; mos2 ... See more keywords