Easily doped p-type, low hole effective mass, transparent oxides

被引：0
作者：
Nasrin Sarmadian
Rolando Saniz
Bart Partoens
Dirk Lamoen
机构：
[1] CMT,
[2] Departement Fysica,undefined
[3] Universiteit Antwerpen,undefined
[4] EMAT,undefined
[5] Departement Fysica,undefined
[6] Universiteit Antwerpen,undefined
来源：
Scientific Reports | / 6卷
关键词：
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Fulfillment of the promise of transparent electronics has been hindered until now largely by the lack of semiconductors that can be doped p-type in a stable way and that at the same time present high hole mobility and are highly transparent in the visible spectrum. Here, a high-throughput study based on first-principles methods reveals four oxides, namely X2SeO2, with X = La, Pr, Nd and Gd, which are unique in that they exhibit excellent characteristics for transparent electronic device applications – i.e., a direct band gap larger than 3.1 eV, an average hole effective mass below the electron rest mass and good p-type dopability. Furthermore, for La2SeO2 it is explicitly shown that Na impurities substituting La are shallow acceptors in moderate to strong anion-rich growth conditions, with low formation energy and that they will not be compensated by anion vacancies VO or VSe.
引用
收藏
相关论文
共 126 条
[21]  
Van de Walle CG(2011)Quasiparticle calculations in solids ACS Comb. Sci 13 382-undefined
[22]  
Zunger A(2010)High-throughput and data mining with ab initio methods Comp. Mat. Sci 49 299-undefined
[23]  
Ueda K(2012)First principles high throughput screening of oxynitrides for water-splitting photocatalysts Comp. Mat. Sci 58 227-undefined
[24]  
Inoue S(2007)From computational discovery to experimental characterization of a high hole mobility organic crystal Appl. Phys. Lett. 91 012104-undefined
[25]  
Hirose S(2014)High throughput first-principles calculations of bixbyite oxides for tco applications Rev. Mod. Phys. 86 253-undefined
[26]  
Kawazoe H(2003)Screening for high-performance piezoelectrics using high-throughput density functional theory J. Chem. Phys. 118 8207-undefined
[27]  
Hosono H(2006)Automated search for new thermoelectric materials: The case of LiZnSb J. Chem. Phys. 125 224106-undefined
[28]  
Hiramatsu H(2008)High-throughput combinatorial database of electronic band structures for inorganic scintillator materials Phys. Rev. B 77 045316-undefined
[29]  
Hautier G(2011)High-throughput electronic band structure calculations: Challenges and tools Phys. Rev. B 83 075205-undefined
[30]  
Miglio A(2013)Aflowlib.org: a distributed materials properties repository from high-throughput ab initio calculations Appl. Phys. Lett. 103 262108-undefined
12345678910