Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors

Abstract

In this work, a high-throughput screening of binary and ternary pnictide- and halide-based compounds is performed to identify promising p-type transparent conductors. Our investigation profits from the emergence of open-access databases based on ab-initio results. The band gap, stability, hole effective mass, and p-type dopability are employed for the materials screening and the validity of these descriptors is discussed. Among the final candidates, BaSiN2 is the most promising compound.

First-Principles Study of Potential Transparent Conductive Materials in MXN2 (M = Be, Mg, Ca, Sr, Ba; X = C, Si) Compounds

“…As shown in Figure , according to the ionization energy criterion, CaSiN 2 , BaSiN 2 , BeSiN 2 , BeCN 2 , BaCN 2 , and SrSiN 2 are considered to be intrinsic p-type semiconductors; CaCN 2, SrCN 2 , and MgSiN 2 are considered potential p-type transparent conductive materials; and MgCN 2 is considered an n-type transparent conductive material. The calculation results of BaSiN 2 are consistent with the experimental results and the high-throughput screening results . The results of CaSiN 2 and SrSiN 2 are also consistent with the conclusions obtained from the branch point energy method and band edge position mentioned above.…”

“…As shown in Table , the effective electronic mass ( m e * / m 0 ) and effective hole mass ( m h * / m 0 ) of the selected compounds are calculated in this paper, where m 0 is the electron mass. Table also shows the effective mass of some compound’s holes obtained from others’ research . From the table, it can be seen that except for MgCN 2 and MgSiN 2 , which have hole effective masses greater than 1, all other compounds have hole effective masses less than 1, so they have good mobility.…”

“…Table 3 also shows the effective mass of some compound's holes obtained from others' research. 12 From the table, it can be seen that except for MgCN 2 and MgSiN 2 , which have hole effective masses greater than 1, all other compounds have hole effective masses less than 1, so they have good mobility.…”

“…indicate that BaSiN 2 is a promising p-type transparent conductive material. 12 This result greatly aroused our interest. BaSiN 2 belongs to the ternary compound with the general chemical formula II−IV−N 2 .…”

Study of Gallium-Doped Zinc Oxide Thin Films Processed by Atomic Layer Deposition and RF Magnetron Sputtering for Transparent Antenna Applications

“…They are used in a wide range of applications including low-emissivity windows, optoelectronic devices, transparent contacts for solar cells, touch screens, flat panel displays, architectural smart glasses, and electromagnetic shielding devices . Although, lately, the p-type TCOs have started to be developed and thoroughly studied, − the market is dominated by the n-type materials. The most widely used now is the indium tin oxide with electrical conductivities and visible transparency beyond 3000 S/cm and 90%, respectively.…”