Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis

被引：243

作者：

Hinuma, Yoyo ^{[1
,2
]}

Hatakeyama, Taisuke ^{[3
]}

Kumagai, Yu ^{[4
]}

Burton, Lee A. ^{[3
]}

Sato, Hikaru ^{[3
]}

Muraba, Yoshinori ^{[4
]}

Iimura, Soshi ^{[3
]}

Hiramatsu, Hidenori ^{[3
,4
]}

Tanaka, Isao ^{[1
,2
]}

Hosono, Hideo ^{[3
,4
]}

Oba, Fumiyasu ^{[1
,2
,3
,4
]}

机构：

[1] Kyoto Univ, Dept Mat Sci & Engn, Sakyo Ku, Yoshida Honmachi, Kyoto 6068501, Japan

[2] Natl Inst Mat Sci, Ctr Mat Res Informat Integrat, 1-2-1 Sengen, Tsukuba, Ibaraki 3050047, Japan

[3] Tokyo Inst Technol, Inst Innovat Res, Lab Mat & Struct, Midori Ku, 4259 Nagatsuta, Yokohama, Kanagawa 2268503, Japan

[4] Tokyo Inst Technol, Mat Res Ctr Element Strategy, Midori Ku, 4259 Nagatsuta, Yokohama, Kanagawa 2268503, Japan

来源：

NATURE COMMUNICATIONS | 2016年 / 7卷

关键词：

CRYSTAL-STRUCTURE PREDICTION; PRINCIPLES; WATER; LIMIT;

D O I：

10.1038/ncomms11962

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Nitride semiconductors are attractive because they can be environmentally benign, comprised of abundant elements and possess favourable electronic properties. However, those currently commercialized are mostly limited to gallium nitride and its alloys, despite the rich composition space of nitrides. Here we report the screening of ternary zinc nitride semiconductors using first-principles calculations of electronic structure, stability and dopability. This approach identifies as-yet-unreported CaZn2N2 that has earth-abundant components, smaller carrier effective masses than gallium nitride and a tunable direct bandgap suited for light emission and harvesting. High-pressure synthesis realizes this phase, verifying the predicted crystal structure and band-edge red photoluminescence. In total, we propose 21 promising systems, including Ca2ZnN2, Ba2ZnN2 and Zn2PN3, which have not been reported as semiconductors previously. Given the variety in bandgaps of the identified compounds, the present study expands the potential suitability of nitride semiconductors for a broader range of electronic, optoelectronic and photovoltaic applications.

引用

页数：10

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[1] New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design [J].