Computational Screening of Useful Hole–Electron Dopants in SnO₂

Abstract

Doped tin dioxide (SnO 2 ) is an important semiconductor that is already used in diverse applications. However, to determine the entire potential of this material in more advanced applications of optoelectronics, further improvements in electrical properties are necessary. In this work, we perform an extensive search for useful substitutional dopants of SnO 2 . We use a well-converged protocol to scan the entire periodic table for dopants, finding excellent agreement between our predictions and those substitutional dopants that have been experimentally examined to date. The results of this large-scale dopant study allow us to better understand the doping trends in this important transparent conductive oxide material.

Computational acceleration of prospective dopant discovery in cuprous iodide

“…Studies of a similar nature on Sn-based transparent conductors have been demonstrated to agree with experimental observations. 46,47 While we found multiple donor impurities, which would not be detrimental to the transparency of CuI, self-consistent Fermi level evaluation revealed that ambipolar behavior in this material is unlikely to be achieved experimentally. This is a direct consequence of the low formation energy of the compensating native copper vacancy, that is expected to start forming spontaneously E F Dx o 0 eV with increasing Fermi level, regardless of Cu-or I-rich environments.…”

“…To evaluate efficiently the formation energies of all 64 candidate elements considered in this study, we performed a pre-screening step using the PBE semi-local exchange-correlation functional, following the approach in ref. 46. Such a step has been shown to be highly effective in dopant searches in other TCMs.…”

“…Such a step has been shown to be highly effective in dopant searches in other TCMs. 46,47 In this way very unstable substitutions and deep defects can be easily eliminated. Most importantly, the tendency of semi-local functionals to delocalize charges will always predict impurity defects to be shallower, thus, allowing us to retain all elements of potential interest.…”

A perspective on conventional high-temperature superconductors at high pressure: Methods and materials

“…In spite of a few promising theoretical hints, this strategy of use doping at high pressure is at early stages of development both experimentally and computationally: Experimentally one faces with the problem that methods for doping under pressure have not being developed, thus it still remains a challenge in the field of semiconductors [489]. Computationally, one faces with the problem of accessing the "doping space" of materials which requires to apply systematic and well-converged protocols to scan for suitable dopants [490], establishing properties and stability of dopants. At zero pressure and for semiconducting systems accurate estimations [491,492] can be obtained but are intrinsically difficult to compute.…”

Towards bipolar tin monoxide: Revealing unexplored dopants

“…All formation energies were first evaluated with PBE level of theory and if either acceptor or donor behavior was identified, a subsequent hybrid functional calculation cycle was performed to verify the result. The choice of PBE prescreening for TCO materials is justified and demonstrated elsewhere [23].…”