Synthesis, Structure, Electrical Conductivity, and Band Structure of the Rare-Earth Copper Oxychalcogenide La5Cu6O4S7

Huang, Fu Qiang; Brazis, Paul; Kannewurf, Carl R.; Ibers, James A.

doi:10.1006/jssc.2000.8926

Cited by 26 publications

(29 citation statements)

References 14 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The Cu-Te bond lengths in LnCuOTe are comparable to those of 2.619(7) and 2.695(7) Å in NaCuZrTe 3 [41]. The Cu?Cu distances are longer in these tellurides than in related compounds; for example the Cu?Cu distance is 2.8604(7) Å in CuAlO 2 [42], 2.7632(1) Å in BaCu 2 S 2 [43], 2.827(1) Å in LaCuOS [38], and 2.5865(7)-2.965(1) Å in La 5 Cu 6 O 4 S 7 [46]. As shown in Table 2 …”

Section: Crystal Structurementioning

confidence: 99%

Syntheses, crystal and electronic structure, and some optical and transport properties of LnCuOTe (Ln=La, Ce, Nd)

Liu

Huang

et al. 2007

Journal of Solid State Chemistry

Self Cite

View full text Add to dashboard Cite

Section: Crystal Structurementioning

confidence: 99%

Syntheses, crystal and electronic structure, and some optical and transport properties of LnCuOTe (Ln=La, Ce, Nd)

Liu

Huang

et al. 2007

Journal of Solid State Chemistry

Self Cite

View full text Add to dashboard Cite

“…The resulting bond distances do not differ much from those in other Bi oxyhalides as well as in binary Cu halogenides [1,20]. The comparatively large thermal parameters of Cu and Cs reflect possible disorder at the corresponding sites which is however very typical, at least for the LaOAgS-type are related type compounds [5,21,22]. Attempts to study the reasons have been made by several groups with rather moderate success; for instance, earlier suggestions of incomplete occupancies in CeOCu 1−x S were not corroborated by more recent investigations [5].…”

Section: Structure Determinationmentioning

confidence: 95%

Synthesis of novel LaOAgS-type cation-deficient bismuth oxyhalides

Charkin

Moskvin

Berdonosov

et al. 2006

Journal of Alloys and Compounds

View full text Add to dashboard Cite

“…S1(c) in the Supporting Information 35 ) and that do not contribute to transport. [18][19][20] . This is a highly desirable feature in the band structure to realize a p-type transparent conducting material.…”

Section: C4 Intrinsic Hole Content In the γ Phasementioning

confidence: 99%

“…Here, we propose the first intrinsic hole transparent conductor in a layered oxide-sulfide, specifically La 5 Cu 6 O 4 S 7 , [18][19][20][21][22] having, in addition, a new mechanism based on remarkable deviations from the standard Peierls dimerization expected in regular one dimensional systems. This compound was observed 18 to have the layered structure shown in Figure 1(b). Unlike LaCuOS, La 5 Cu 6 O 4 S 7 has a row of S atoms substituting a row of LaO 2 units in the La 2 O 2 layer creating a quasi 1D chain (see Figure 1(c).…”

Section: Introductionmentioning

confidence: 99%

Incomplete Peierls-like chain dimerization as a mechanism for intrinsic conductivity and optical transparency: A La-Cu-O-S phase with mixed-anion layers as a case study

Trimarchi

Poeppelmeier

et al. 2015

Phys. Rev. B

View full text Add to dashboard Cite

The family of La-based copper oxide sulfides includes LaCuOS, the prototypical transparent conducting oxide sulfide when doped, as well as La 5 Cu 6 O 4 S 7 a compound with a layered structure analogous to LaCuOS but with a row of O atoms substituted by S atoms in the LaO layer. We propose that La 5 Cu 6 O 4 S 7 is the first instance of an oxide-sulfide intrinsic transparent conductor (i.e., not requiring doping).Such a 1D chain feature in related systems often promotes a Peierls distortion with respect to the equispaced chain whereby adjacent atoms form dimers, a distortion that is expected to lead to the opening of a band gap and the lowering of the total energy, thus to thermodynamic stability. In La 5 Cu 6 O 4 S 7 we find that the configuration with undimerized 1D chains (the α phase) is both metallic and thermodynamically unstable. The fully dimerized, Peierls configurations (the β phase) exhibits an insulating band gap, however it is energetically unstable. The stable structure has chains with a ~66 % degree of dimerization; in this structure the energetically preferred repeating chain motif is one in which two dimers are separated by one S atom, while chain segments with directly adjacent dimers are energetically unfavorable. The stable configuration is metallic with electron depletion in the Cu 2 S 2 layer with respect to the Cu d 10 valence configuration that effectively amounts to creating a hole in the Cu bands that the valence maximum. In the stable partially dimerized phase the intra-band, plasmonic transitions are weak while the onset of the strong inter-band transitions is at around 3 eV which are both properties that enable transparency. In this paper we explain (i) why La 5 Cu 6 O 4 S 7 has an incomplete Peierls distortion, (ii) how the incomplete Peierls distortion in La 5 Cu 6 O 4 S 7 creates the unusual coexistence of transparency and conductivity, producing what appears to be the first oxide-sulphide intrinsic transparent conductor, (iii) discuss the agreement between the predicted and the measured structure.

show abstract

Synthesis, Structure, Electrical Conductivity, and Band Structure of the Rare-Earth Copper Oxychalcogenide La5Cu6O4S7

Cited by 26 publications

References 14 publications

Syntheses, crystal and electronic structure, and some optical and transport properties of LnCuOTe (Ln=La, Ce, Nd)

Syntheses, crystal and electronic structure, and some optical and transport properties of LnCuOTe (Ln=La, Ce, Nd)

Synthesis of novel LaOAgS-type cation-deficient bismuth oxyhalides

Incomplete Peierls-like chain dimerization as a mechanism for intrinsic conductivity and optical transparency: A La-Cu-O-S phase with mixed-anion layers as a case study

Contact Info

Product

Resources

About