High throughput first-principles calculations of bixbyite oxides for TCO applications

被引：27

作者：

Sarmadian, Nasrin ^{[1
]}

Saniz, Rolando ^{[1
]}

Partoens, Bart ^{[1
]}

Lamoen, Dirk ^{[2
]}

Volety, Kalpana ^{[3
]}

Huyberechts, Guido ^{[3
]}

Paul, Johan ^{[3
]}

机构：

[1] Univ Antwerp, Dept Fys, CMT, B-2020 Antwerp, Belgium

[2] Univ Antwerp, Dept Fys, EMAT, B-2020 Antwerp, Belgium

[3] Flamac, Div SIM, B-9052 Zwijnaarde, Belgium

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2014年 / 16卷 / 33期

关键词：

DENSITY-FUNCTIONAL THEORY; ULTRASOFT PSEUDOPOTENTIALS; V2O3; SEMICONDUCTORS; TRANSITION; PRINCIPLES; GRADIENT; DEFECTS; SPECTRA; SEARCH;

D O I：

10.1039/c4cp02788d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications. The screening criteria used are a minimum band gap to ensure sufficient transparency, a band edge alignment consistent with easy n- or p-type dopability, and a minimum thermodynamic phase stability to be experimentally synthesizable. Following this scheme we screened 23 binary and 1518 ternary bixbyite oxides in order to identify promising candidates, which can then be a subject of an in-depth study. The results for the known TCOs are in good agreement with the reported data in the literature. We suggest a list of several new potential TCOs, including both n- and p-type compounds.

引用

页码：17724 / 17733

页数：10

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