Structural and electronic properties of wide band gap Zn1−xMgxSe alloys

Pelucchi, E.; Rubini, S.; Bonanni, B.; Franciosi, A.; Zaoui, A.; Peressi, Maria; Baldereschi, A.; Salvador, D. De; Berti, M.; Drigo, A. V.; Romanato, Filippo

doi:10.1063/1.1682688

Cited by 6 publications

(2 citation statements)

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“…For example, alloying MgS with PbS in Pb 1– x Mg x S can allow for tunable morphology, transparency, band gap, and conductivity . Additionally, the lattice constant and band gaps increase with the increase of Mg content in Zn 1– x Mg x Se, and Mg content influences the band gap of Cd 1– x Mg x Te, while maintaining a small mismatch with CdTe . Polymorphs of MgCh can be stabilized when alloyed with other materials.…”

Section: Methodsmentioning

confidence: 99%

Wide Band Gap Chalcogenide Semiconductors

et al. 2020

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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.

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Section: Methodsmentioning

confidence: 99%

Wide Band Gap Chalcogenide Semiconductors

et al. 2020

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“…14 Ordered CdSe x Te 1−x alloys were then simulated using 32 and 64 atom supercells for the wurtzite and zincblende phases, respectively. Within the supercell, the composition of the alloy was varied using the procedure of Pelucchi et al, 15 systematically replacing Se atoms with Te atoms to create a homogeneously mixed system. The total energy at each chosen composition was then obtained by allowing the atomic positions and the lattice constants to relax to their most stable configuration.…”

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confidence: 99%

Ab initio thermodynamic model to assess stability of heterostructure nanocrystals

Sadowski

Ramprasad

2010

Applied Physics Letters

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The tendency for homogenization of CdSe-CdTe heterostructure semiconductor nanocrystals (NCs) with an abrupt interface has been studied using a phenomenological model with parameters determined by ab initio density functional theory. Results indicate that wurtzite-based CdSe-CdTe heterostructure NCs with sizes greater than ∼1000 Å are the most stable, preferring an abrupt interface below 500 K.

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