inst/extdata/semiconductors.R

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

# Each semiconductor is specified via a call to `semiconductor_row`
# that specifies the band gap properties and refs, comments, etc.
semiconductors <- data.frame()

semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "ZrO2",
      class = "oxide",
      CB = refelectrodes::as.SHE(-3.41, "AVS"),
      Eg = 5.00,
      pH.ZPC = 6.70,
      pH = 6.70,
      ref = "Xu2000"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "Ta2O5",
      class = "oxide",
      CB = refelectrodes::as.SHE(-4.33, "AVS"),
      Eg = 4.00,
      pH.ZPC = 2.90,
      pH = 2.90,
      ref = "Xu2000"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "KTaO3",
      class = "oxide",
      CB = refelectrodes::as.SHE(-3.57, "AVS"),
      Eg = 3.50,
      pH.ZPC = 8.55,
      pH = 8.55,
      ref = "Xu2000"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "SnO2",
      class = "oxide",
      CB = refelectrodes::as.SHE(-4.50, "AVS"),
      Eg = 3.50,
      pH.ZPC = 4.30,
      pH = 4.30,
      ref = "Xu2000"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "NiO",
      class = "oxide",
      CB = refelectrodes::as.SHE(-4.00, "AVS"),
      Eg = 3.50,
      pH.ZPC = 10.30,
      pH = 10.30,
      ref = "Xu2000"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "SrTiO3",
      class = "oxide",
      CB = refelectrodes::as.SHE(-3.24, "AVS"),
      Eg = 3.40,
      pH.ZPC = 8.60,
      pH = 8.60,
      ref = "Xu2000"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "BaTiO3",
      class = "oxide",
      CB = refelectrodes::as.SHE(-4.58, "AVS"),
      Eg = 3.30,
      pH.ZPC = 9.00,
      pH = 9.00,
      ref = "Xu2000"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "ZnO",
      class = "oxide",
      CB = refelectrodes::as.SHE(-4.19, "AVS"),
      Eg = 3.20,
      pH.ZPC = 8.80,
      pH = 8.80,
      ref = "Xu2000"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "TiO2",
      polymorph = "anatase",
      sctype = "n",
      class = "oxide",
      CB = refelectrodes::as.SHE(-4.21, "AVS"),
      Eg = 3.20,
      pH.ZPC = 5.80,
      pH = 5.80,
      ref = "Xu2000"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "TiO2",
      polymorph = "rutile",
      sctype = "n",
      class = "oxide",
      CB = refelectrodes::as.SHE(
         -1.0, "SCE",
         electrolyte = "KCl(aq)",
         concentration = "saturated"),
      Eg = 3.0,
      pH = 13.00,
      ref = "Burnside1999"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "CuTiO3",
      class = "oxide",
      CB = refelectrodes::as.SHE(-4.32, "AVS"),
      Eg = 2.99,
      pH.ZPC = 7.29,
      pH = 7.29,
      ref = "Xu2000"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "FeTiO3",
      class = "oxide",
      CB = refelectrodes::as.SHE(-4.29, "AVS"),
      Eg = 2.80,
      pH.ZPC = 6.30,
      pH = 6.30,
      ref = "Xu2000"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "In2O3",
      class = "oxide",
      CB = refelectrodes::as.SHE(-3.88, "AVS"),
      Eg = 2.80,
      pH.ZPC = 8.64,
      pH = 8.64,
      ref = "Xu2000"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "WO3",
      class = "oxide",
      CB = refelectrodes::as.SHE(-5.24, "AVS"),
      Eg = 2.70,
      pH.ZPC = 0.43,
      pH = 0.43,
      ref = "Xu2000"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "CdFe2O4",
      class = "oxide",
      CB = refelectrodes::as.SHE(-4.68, "AVS"),
      Eg = 2.30,
      pH.ZPC = 7.22,
      pH = 7.22,
      ref = "Xu2000"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "Fe2O3",
      polymorph = "hematite",
      sctype = "n",
      class = "oxide",
      CB = refelectrodes::as.SHE(-4.78, "AVS"),
      Eg = 2.20,
      pH.ZPC = 8.60,
      pH = 8.60,
      ref = "Xu2000,Nozik1978"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "CdO",
      class = "oxide",
      CB = refelectrodes::as.SHE(-4.61, "AVS"),
      Eg = 2.20,
      pH.ZPC = 11.60,
      pH = 11.60,
      ref = "Xu2000"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "Cu2O",
      class = "oxide",
      CB = refelectrodes::as.SHE(-4.22, "AVS"),
      Eg = 2.20,
      pH.ZPC = 8.53,
      pH = 8.53,
      ref = "Xu2000"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "CuO",
      class = "oxide",
      CB = refelectrodes::as.SHE(-4.96, "AVS"),
      Eg = 1.70,
      pH.ZPC = 9.50,
      pH = 9.50,
      ref = "Xu2000"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "MoS2",
      class = "sulfide",
      CB = refelectrodes::as.SHE(-4.73, "AVS"),
      Eg = 1.17,
      pH.ZPC = 2.00,
      pH = 2.00,
      Nernstian = FALSE,
      ref = "Xu2000"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "ZnS",
      class = "sulfide",
      CB = refelectrodes::as.SHE(-3.46, "AVS"),
      Eg = 3.60,
      pH.ZPC = 1.70,
      pH = 1.70,
      Nernstian = FALSE,
      ref = "Xu2000"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "CdS",
      class = "sulfide",
      CB = refelectrodes::as.SHE(-3.98, "AVS"),
      Eg = 2.40,
      pH.ZPC = 2.00,
      pH = 2.00,
      Nernstian = FALSE,
      ref = "Xu2000"))
# semiconductors <- rbind(
#    semiconductors,
#    semiconductor_row(
#       formula = "GaN",
#       class = "nitride",
#       CB = refelectrodes::as.SHE(-0.5, "SHE"),
#       Eg = 3.5,
#       pH = NA,
#       Nernstian = FALSE,
#       ref = "Gorczyca2010",
#       comment = "Band gap value from \\cite{Gorczyca2010}. $E_\\text{CB}$ value from advisor."))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "Ta3N5",
      class = "nitride",
      VB = refelectrodes::as.SHE(-6.02, "AVS"),
      CB = refelectrodes::as.SHE(-3.92, "AVS"),
      pH = 1.0,
      pH.ZPC = 1.0,
      sctype = "n",
      Nernstian = TRUE,
      ref = "Chun2003",
      comment = "VB and CB from UPS measurement. Flatband potential showed a Nernstian dependence on pH."))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "TaON",
      class = "oxynitride",
      sctype = "n",
      VB = refelectrodes::as.SHE(-6.6, "AVS"),
      CB = refelectrodes::as.SHE(-4.1, "AVS"),
      pH = 2.5,
      pH.ZPC = 2.5,
      Nernstian = TRUE,
      ref = "Chun2003",
      comment = "VB and CB from UPS measurement. Flatband potential expected to be a linear function of pH."))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "SiC",
      class = "carbide",
      xtal.size = "nanowires",
      VB = refelectrodes::as.SHE(2.34, "SHE"),
      Eg = 2.8,
      pH = 14,
      Nernstian = FALSE,
      ref = "Chiu2009",
      comment = "Band gap from diffuse reflectance spectroscopy, edges from Mott-Schottky."))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "PbS",
      class = "sulfide",
      CB = refelectrodes::as.SHE(-4.74, "AVS"),
      Eg = 0.37,
      pH.ZPC = 1.40,
      pH = 1.40,
      Nernstian = FALSE,
      ref = "Xu2000"))
semiconductors <- rbind(
   semiconductors,
   semiconductor_row(
      formula = "CdSe",
      class = "selenide",
      CB = refelectrodes::as.SHE(-1.0, "SHE"),
      Eg = 1.7,
      pH = 12,
      transition = "excitonic",
      sctype = "n",
      Nernstian = FALSE,
      ref = "Liu1993,Strehlow1973"))

# sort the semiconductors dataframe, by band gaps (decreasing) and CB (decreasing)
semiconductors <-
   semiconductors[order(semiconductors$Eg, semiconductors$CB, decreasing = TRUE), ]
# reset the rownames (numbering) for the sake of prettiness
row.names(semiconductors) <- seq(1, dim(semiconductors)[1])

# put the semiconductors dataframe in /data
# (use overwrite = TRUE to overwrite)
usethis::use_data(semiconductors)

# Workflow with devtools data-functions described in this blog:
# http://www.davekleinschmidt.com/r-packages/
# use_data() function moved from devtools to usethis
# https://stackoverflow.com/a/54424764/1198249