Chemical bonding in copper-based transparent conducting oxides: CuMO₂(M = In, Ga, Sc)

Abstract

The geometry and electronic structure of copper-based p-type delafossite transparent conducting oxides, CuMO 2 (M = In, Ga, Sc), are studied using the generalized gradient approximation (GGA) corrected for on-site Coulomb interactions (GGA + U ). The bonding and valence band compositions of these materials are investigated, and the origins of changes in the valence band features between group 3 and group 13 cations are discussed. Analysis of the effective masses at the valence and conduction band edge explains the experimentally reported conductivity trends.

High‐Pressure Synthesis and Single‐Crystal Structure Elucidation of the Indium Oxide‐Borate In4O2B2O7

“…Bond angles in the slightly distorted tetrahedra range from 98.7(2) to 122.8(2)° with an average of 109.1°. All values are listed in Table and agree well with reported average O–In III distances of 212.7(4)–263.17(4) pm,, , or comparable OPb 4 tetrahedra …”

Copper Delafossites under High Pressure—A Brief Review of XRD and Raman Spectroscopic Studies

“…However, in the triple hexagonal cell which is conventionally used to describe this structure, A and B cations occupy 3a (0,0,0) and 3b (0,0,0.5) Wyckoff positions respectively. The O atoms are situated at 6c (0,0,u) positions [39,40]. Each element in the delafossite structure forms the triangular lattice and stacks along the c-axis in the sequence B 3+ -O 2− -A + -O 2− -B 3+ .…”

The electronic structure of sulvanite structured semiconductors Cu3MCh4(M = V, Nb, Ta; Ch = S, Se, Te): prospects for optoelectronic applications

“…18 An important goal in the TCM community is to develop a viable p-type transparent semiconductor to combine p-and n-type materials in pn junctions for ''transparent electronics''. 3,19 Potential transparent p-type semiconductors include CuMO 2 delafossites (M = Al, Sc, Cr, In, Ga), 3,[20][21][22] AB 2 O 4 spinels (A = tetrahedrally coordinated Mg, Zn, Cd; B = octahedrally coordinated Co, Rh, Ir), 23,24 and the layered LaCuOCh materials (Ch = S, Se, Te). [25][26][27] Delafossites have large band gaps but possess poor conductivity, and while doping improves this, it also reduces optical transparency.…”