semiconductor_row: Collect semiconductor properties into df row ready to add to...

In solarchemist/bandgaps: Band Gaps and Edges for Some Semiconductors

Collect semiconductor properties into df row ready to add to dataset

Description

IMPORTANT: always use SHE scale for all potentials. May I suggest you use as.SHE for this purpose.

Usage

semiconductor_row(
  formula,
  polymorph = "",
  xtal.size = "bulk",
  sctype = "",
  class = "",
  CB = NA,
  VB = NA,
  Eg = NA,
  transition = "",
  pH = NA,
  pH.ZPC = NA,
  Nernstian = "",
  ref,
  comment = ""
)

Arguments

formula	mandatory. The compound's chemical formula.
polymorph	optional. Polymorph name, e.g., anatase, brookite.
xtal.size	optional, defaults to "bulk". Crystallite size.
sctype	optional. Semiconductor type, i.e., n or p.
class	optional, but recommended. Material class, e.g., oxide, sulfide, nitride
CB	optional, but make sure that any two of: CB, VB or Eg are specified.
VB	optional, but make sure that any two of: CB, VB or Eg are specified.
Eg	optional, but make sure that any two of: CB, VB or Eg are specified.
transition	optional, transition type: direct, indirect, etc.
pH	optional, but recommended, allowed to be NA. The pH value at the CB/VB.
pH.ZPC	optional. pH at which surface charge is neutral.
Nernstian	optional. Is set to TRUE if given explicitly, else set to FALSE. Except if class is oxide then set to TRUE regardless.
ref	mandatory. BibTeX reference string. Separate multiple refs with commas.
comment	optional.

Value

single-row dataframe ready to be incorporated into a semiconductors dataframe

Examples

## Not run: 
semiconductor_row(formula="CdS", CB=refelectrodes::as.SHE(-3.98, "AVS"),
                  Eg=2.40, pH=2.00, ref="Xu2000")

## End(Not run)

solarchemist/bandgaps documentation built on July 9, 2023, 3:59 a.m.