Electronic and optical properties of 2D graphene-like ZnS: DFT calculations

Lashgari, Hamed; Boochani, Arash; Shekaari, Ashkan; Solaymani, Shahram; Sartipi, Elmira; Mendi, R. Taghavi

doi:10.1016/j.apsusc.2016.02.042

Cited by 106 publications

(49 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The structural optimization of monolayer is carried out using force and stress criteria with 0.001 eV/Å and 0.01eV/Å 3 convergence limits, respectively. Lattice parameter and bond lengths 3.87Å and 2.23 Å, respectively for optimized pristine ZnS monolayer, which is showing graphene like planner structure, substantiating the sp 2 hybridization, shown in [15]. We also computed the total and partial DOSs to understand the contribution of different orbitals in band structure.…”

Section: Resultssupporting

confidence: 58%

Transition Metal Doped ZnS Monolayer: The First Principles Insights

Chaurasiya

Dixit

2019

Springer Proceedings in Physics

View full text Add to dashboard Cite

Structural and electronic properties of pristine and transition metal doped ZnS monolayer are investigated within the framework of density functional theory. The pristine ZnS monolayer is showing direct band gap of about 2.8 eV. The investigated transition metal doping showed the transition from non-magnetic semiconductor to a magnetic system e.g. magnetic semiconductor for Co doped ZnS and half metal for Ni doped ZnS monolayers. The Co doped ZnS monolayer showed higher formation energy, confirming the strong bonding than that of Ni doped ZnS monolayer. The electron difference density shows the charge sharing between transition metal (Ni and Co) and S, confirming the covalent bond formation.

show abstract

Section: Resultssupporting

confidence: 58%

Transition Metal Doped ZnS Monolayer: The First Principles Insights

Chaurasiya

Dixit

2019

Springer Proceedings in Physics

View full text Add to dashboard Cite

show abstract

“…Predicted mobility Experimental mobility WS 2 in the 2H-polytype structure is an n-type indirect gap semiconductor with a band gap of ~1.35 eV. 353 Strong photoluminescence has been demonstrated from monolayer WS 2 due to the transition from its bulk indirect band gap to its monolayer direct band gap, 366,355 which is ~2 eV at room temperature. 356 Monolayer WS 2 provides the widest band gap and highest predicted phononlimited mobility (over 1000 cm 2 V -1 s -1 ) among TMDCs (MX 2 , M= W, Mo, X= S, Se, Te) at room temperature.…”

Section: D Materialsmentioning

confidence: 99%

Wide Band Gap Chalcogenide Semiconductors

et al. 2020

View full text Add to dashboard Cite

Wide band gap semiconductors are essential for today's electronic devices and energy applications due to their high optical transparency, as well as controllable carrier concentration and electrical conductivity. There are many categories of materials that can be defined as wide band gap semiconductors. The most intensively investigated are transparent conductive oxides (TCOs) such as tin-doped indium oxide (ITO) and amorphous In-Ga-Zn-O (IGZO) used in displays, carbides (e.g. SiC) and nitrides (e.g. GaN) used in power electronics, as well as emerging halides (e.g. g-CuI) and 2D electronic materials (e.g. graphene) used in various optoelectronic devices. Compared to these prominent materials families, chalcogen-based (Ch = S, Se, Te) wide band gap semiconductors are less heavily investigated but stand out due to their propensity for ptype doping, high mobilities, high valence band positions (i.e. low ionization potentials), and broad applications in electronic devices such as CdTe solar cells. This manuscript provides a review of wide band gap chalcogenide semiconductors. First, we outline general materials design parameters of high performing transparent conductors, as well as the theoretical and experimental underpinnings of the corresponding research methods. We proceed to summarize progress in wide band gap (E G > 2 eV) chalcogenide materials, such as II-VI MCh binaries, CuMCh 2 chalcopyrites, Cu 3 MCh 4 sulvanites, mixed anion layered CuMCh(O,F), and 2D materials, among others, and discuss computational predictions of potential new candidates in this family, highlighting their optical and electrical properties. We finally review applications of chalcogenide wide band gap semiconductors, e.g. photovoltaic and photoelectrochemical solar cells, transparent transistors, and light emitting diodes, that employ wide band gap chalcogenides as either an active or passive layer. By examining, categorizing, and discussing prospective directions in wide band gap chalcogenides, this review aims to inspire continued research on this emerging class of transparent conductors and to enable future innovations for optoelectronic devices.

show abstract

“…The static parallel refractive index n k ð0Þ ¼ 1:44 for monolayer blue phosphorus comparable with graphene (n k ð0Þ ¼ 1:12 and n ? ð0Þ ¼ 2:75) [46] and 2D-ZnS (n k ð0Þ ¼ 1:66) [47]. The main peak values of refractive index for monolayer, AA and AB stack bilayer blue phosphorus are 2.79 at 3.60 eV, 3.17 at 3.70 eV, and 3.75 at 3.60 eV, respectively.…”

Section: Resultsmentioning

confidence: 99%

Electronic and optical properties of bilayer blue phosphorus

Moğulkoç

Modarresi

Moğulkoç

et al. 2016

Computational Materials Science

View full text Add to dashboard Cite

a b s t r a c tWe investigate the electronic and optical properties of monolayer and stacking dependent bilayer blue phosphorus in the framework of density functional theory (DFT) and tight-binding approximations. We extract the hopping parameters of TB Hamiltonian for monolayer and bilayer blue phosphorus by using the DFT results. The variation of energy band gap with applied external electric field for two different stacks of bilayer blue phosphorus are also shown. We examine the linear response of the systems due to the external electromagnetic radiation in terms of the dielectric functions in the DFT theory. The relatively large electronic band gap and possibility of exfoliation form bulk structure due to weak interlayer coupling, make blue phosphorus an appropriate candidate for future electronic devices.

show abstract

Electronic and optical properties of 2D graphene-like ZnS: DFT calculations

Cited by 106 publications

References 36 publications

Transition Metal Doped ZnS Monolayer: The First Principles Insights

Transition Metal Doped ZnS Monolayer: The First Principles Insights

Wide Band Gap Chalcogenide Semiconductors

Electronic and optical properties of bilayer blue phosphorus

Contact Info

Product

Resources

About