Cation-Mutation Design of Quaternary Nitride Semiconductors Lattice-Matched to GaN

被引:22
作者
Cai, Zeng-Hua [1 ]
Narang, Prineha [2 ]
Atwater, Harry A. [2 ]
Chen, Shiyou [1 ]
Duan, Chun-Gang [1 ]
Zhu, Zi-Qiang [1 ]
Chu, Jun-Hao [1 ]
机构
[1] E China Normal Univ, Key Lab Polar Mat & Devices MOE, Shanghai 200241, Peoples R China
[2] CALTECH, Thomas J Watson Lab Appl Phys, Pasadena, CA 91125 USA
基金
中国国家自然科学基金; 美国国家科学基金会;
关键词
TOTAL-ENERGY CALCULATIONS; LIGHT-EMITTING-DIODES; OPTICAL-PROPERTIES; SOLAR-CELL; NANOCRYSTALS; EFFICIENCY; GE;
D O I
10.1021/acs.chemmater.5b03536
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
The search for new direct bandgap, earth-abundant semiconductors for efficient, high-quality optoelectronic devices, as well as photovoltaic and photocatalytic energy conversion has attracted considerable interest. One methodology for the search is to study ternary and multiternary semiconductors with more elements and more flexible properties. Cation mutation such as binary -> ternary -> quaternary for ZnS -> CuGaS2 -> Cu2ZnSnS4 and ZnO -> LiGaO2 -> Li2ZnGeO4 led to a series of new quaternary chalcogenide and oxide semiconductors with wide applications. Similarly, starting with GaN, ternary nitrides such as ZnSnN2 and ZnGeN2 have been designed and synthesized recently. However, quaternary nitride semiconductors have never been reported either theoretically or experimentally. Through a combination of the Materials Genome database with the first-principles calculations, we designed a series of quaternary nitride compounds I-III-Ge2N4 (I = Cu, Ag, Li, Na, K; III = Al, Ga, In) following the GaN -> ZnGeN2 -> I-III Ge2N4 mutation. Akin to Li2ZnGeO4, these quaternary nitrides crystallize in a wurtzite-derived structure as their ground state. The thermodynamic stability analysis shows that while most of them are not stable with respect to phase separation, there are two key exceptions (i.e., LiAlGe2N4 and LiGaGe2N4), which are stable and can be synthesized without any secondary phases. Interestingly, they are both lattice-matched to GaN and ZnO, and their band gaps are direct and larger than that of GaN, 4.36 and 3.74 eV, respectively. They have valence band edges as low as ZnO and conduction band edges as high as GaN, thereby combining the best of GaN and ZnO in a single material. We predict that flexible and efficient band structure engineering can be achieved through forming GaN/LiAlGe2N4/LiGaGe2N4 heterostructures, which have tremendous potential for ultraviolet optoelectronics.
引用
收藏
页码:7757 / 7764
页数:8
相关论文
共 46 条
[1]   Determination of band gap energy (Eg) of Cu2ZnSnSe4 thin films: On the discrepancies of reported band gap values [J].
Ahn, SeJin ;
Jung, Sunghun ;
Gwak, Jihye ;
Cho, Ara ;
Shin, Keeshik ;
Yoon, Kyunghoon ;
Park, Doyoung ;
Cheong, Hyonsik ;
Yun, Jae Ho .
APPLIED PHYSICS LETTERS, 2010, 97 (02)
[2]   Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds [J].
Buckeridge, J. ;
Scanlon, D. O. ;
Walsh, A. ;
Catlow, C. R. A. .
COMPUTER PHYSICS COMMUNICATIONS, 2014, 185 (01) :330-338
[3]   Phase Stability and Defect Physics of a Ternary ZnSnN2 Semiconductor: First Principles Insights [J].
Chen, Shiyou ;
Narang, Prineha ;
Atwater, Harry A. ;
Wang, Lin-Wang .
ADVANCED MATERIALS, 2014, 26 (02) :311-315
[4]   Classification of Lattice Defects in the Kesterite Cu2ZnSnS4 and Cu2ZnSnSe4 Earth-Abundant Solar Cell Absorbers [J].
Chen, Shiyou ;
Walsh, Aron ;
Gong, Xin-Gao ;
Wei, Su-Huai .
ADVANCED MATERIALS, 2013, 25 (11) :1522-1539
[5]   Intrinsic point defects and complexes in the quaternary kesterite semiconductor Cu2ZnSnS4 [J].
Chen, Shiyou ;
Yang, Ji-Hui ;
Gong, X. G. ;
Walsh, Aron ;
Wei, Su-Huai .
PHYSICAL REVIEW B, 2010, 81 (24)
[6]   Wurtzite-derived polytypes of kesterite and stannite quaternary chalcogenide semiconductors [J].
Chen, Shiyou ;
Walsh, Aron ;
Luo, Ye ;
Yang, Ji-Hui ;
Gong, X. G. ;
Wei, Su-Huai .
PHYSICAL REVIEW B, 2010, 82 (19)
[7]   Defect physics of the kesterite thin-film solar cell absorber Cu2ZnSnS4 [J].
Chen, Shiyou ;
Gong, X. G. ;
Walsh, Aron ;
Wei, Su-Huai .
APPLIED PHYSICS LETTERS, 2010, 96 (02)
[8]   Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI and I-III-VI2 compounds [J].
Chen, Shiyou ;
Gong, X. G. ;
Walsh, Aron ;
Wei, Su-Huai .
PHYSICAL REVIEW B, 2009, 79 (16)
[9]   Crystal and electronic band structure of Cu2ZnSnX4 (X=S and Se) photovoltaic absorbers: First-principles insights [J].
Chen, Shiyou ;
Gong, X. G. ;
Walsh, Aron ;
Wei, Su-Huai .
APPLIED PHYSICS LETTERS, 2009, 94 (04)
[10]   Hydrogen-mediated nitrogen clustering in dilute III-V nitrides [J].
Du, Mao-Hua ;
Limpijumnong, Sukit ;
Zhang, S. B. .
PHYSICAL REVIEW LETTERS, 2006, 97 (07)