Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching

Abstract

An essential step in the development of a new photovoltaic (PV) technology is choosing appropriate electron and hole extraction layers to make an efficient device. We recently proposed the minerals enargite (Cu 3 AsS 4 ) and bournonite (CuPbSbS 3 ) as materials that are chemically stable with desirable optoelectronic properties for use as the absorber layer in a thin-film PV device. For these compounds, spontaneous lattice polarization with internal electric fields -and potential ferroelectricity -may allow for enhanced carrier separation and novel photophysical effects. In this work, we calculate the ionization potentials for non-polar surface terminations and propose suitable partners for forming solar cell heterojunctions by matching the electronic band edges to a set of candidate electrical contact materials. We then further screen these candidates by matching the lattice constants and identify those that are likely to minimise strain and achieve epitaxy. This two-step screening procedure identified a range of unconventional candidate contact materials including SnS 2 , ZnTe, WO 3 , and Bi 2 O 3 . arXiv:1810.13219v1 [cond-mat.mtrl-sci]

Photo-sensitizing thin-film ferroelectric oxides using materials databases and high-throughput calculations

“…< l a t e x i t s h a 1 _ b a s e 6 4 = " ( n u l l ) " > ( n u l l ) < / l a t e x i t > < l a t e x i t s h a 1 _ b a s e 6 4 = " ( n u l l ) " > ( n u l l ) < / l a t e x i t > < l a t e x i t s h a 1 _ b a s e 6 4 = " ( n u l l ) " > ( n u l l ) < / l a t e x i t > < l a t e x i t s h a 1 _ b a s e 6 4 = " ( n u l l ) " > ( n u l l ) < / l a t e x i t > portant because the substrate acts as electrode. Indeed, band alignment optimization is known to be crucial in increasing solar cell device efficiency, promoting the dissociation between photo-excited electrons and holes before recombination processes occur [90][91][92][93]. As a first step, the interfaces have been classified into three types of heterojunctions (Figure 3a).…”

Photo-Sensitizing Thin-Film Ferroelectric Oxides Using Materials Databases and High-Throughput Calculations

“…portant because the substrate acts as electrode. Indeed, band alignment optimization is known to be crucial in increasing solar cell device efficiency, promoting the dissociation between photo-excited electrons and holes before recombination processes occur [90][91][92][93]. As a first step, the interfaces have been classified into three types of heterojunctions (Figure 3a).…”

Molecular Precursor Route to Bournonite (CuPbSbS3) Thin Films and Powders

“… 15 The same group has recently reported candidate hole-transport and electron-transport materials paired specifically to bournonite. 17 Bournonite has also been reported by Dong et al to have a remarkably low thermal conductivity due to the stereochemically active s 2 electrons on Pb and Sb; this property is fortuitous for thermoelectric energy generation. 18 More recently, a study by Liu and co-workers has realized solar cells with bournonite as the absorber layer, which is formed from the constituent metal oxides dissolved in ethanolic carbon disulfide, with butylamine added to potentially form metal dithiocarbamate precursors in situ.…”