Pathway to oxide photovoltaics via band-structure engineering of SnO

TL;DR

This paper demonstrates that alloying SnO with divalent cations can engineer its band structure to achieve near-direct band gap properties, enabling scalable oxide photovoltaics with promising electronic and optical characteristics.

Contribution

The study introduces a novel alloying strategy to modify SnO's electronic structure, making it suitable for high-efficiency oxide photovoltaics.

Findings

First-principles calculations show tunable band gaps in SnO alloys.

Experimental thin films confirm theoretical predictions.

Alloying preserves defect-tolerant electronic properties.

Abstract

The prospects of scaling current photovoltaic technologies to terawatt levels remain uncertain. All-oxide photovoltaics could open rapidly scalable manufacturing routes, if only oxide materials with suitable electronic and optical properties were developed. A potential candidate material is tin monoxide (SnO), which has exceptional doping and transport properties among oxides, but suffers from a low adsorption coefficient due to its strongly indirect band gap. Here, we address this shortcoming of SnO by band-structure engineering through isovalent but heterostructural alloying with divalent cations (Mg, Ca, Sr, Zn). Using first-principles calculations, we show that suitable band gaps and optical properties close to that of direct-gap semiconductors are achievable in such SnO based alloys. Due to the defect tolerant electronic structure of SnO, the dispersive band-structure features and comparatively small effective masses are preserved in the alloys. Initial Sn1-xZnxO thin films deposited by sputtering exhibit crystal structure and optical properties in accord with the theoretical predictions, which confirms the feasibility of the alloying approach. Thus, the implications of this work are important not only for terawatt scale photovoltaics, but also for other large-scale energy technologies where defect-tolerant semiconductors with high quality electronic properties are required.