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材料基因组计划旨在通过实验、计算和理论的有机整合协同创新, 实现新材料研发周期减半, 成本降低到现有的几分之一, 以期加速在清洁能源、国家安全、人类福利等方面的进步. 半导体材料的研究和发展奠定了半导体科学技术在当前人类社会发展中至关重要的地位, 半导体材料基因组计划的实施将促使半导体科学技术的研究和应用进入一个崭新的时代. 本文基于基因遗传算法理论设计硅基发光材料的研究工作探讨了半导体材料基因组计划的实施构想. 首先简单介绍了硅基发光的应用前景和开发硅基发光材料所面临的挑战. 随后介绍了基于模拟达尔文物种进化的基因遗传算法和高精度高性能的能带结构计算方法, 设定高效带边发光这一目标, 逆向设计拥有直接带隙发光的二维Si/Ge超晶格和一维Si/Ge核-多壳纳米线, 为实施半导体材料基因组计划提供了一个范例, 显示了材料基因组计划的强大力量和巨大价值. 最后对半导体材料基因组计划的实施提了几点建议.The purpose of the semiconductor Materials Genome Initiative is to discover, develop, and deploy new materials in such a way that the research and development period is reduced to a half of original period, and the cost to a fraction of the present cost, thereby speeding up the advance of clean energy sourse, state security, and human welfare, through the organic integration of experiment, computation and theory. Semiconductors play a key role in developing technologies and industries relating to economy, state security, and human welfare. The implement of the semiconductor materials genome initiative will promote the development of semiconductor science and technology into a new era. In this paper, we present a demo of the semiconductor material genome project through introducing our early work on designing silicon-based light emission materials. We first briefly review the status of development of silicon-compatible light emission and challenges facing it. We then demonstrate the power and value of semiconductor materials genome initiative by presenting our recent work on the inverse design of strongly dipole-allowed direct bandgap two-dimensional Si/Ge superlattices and one-dimensional Si/Ge core/multi-shell nanowires, respectively, from two indirect-gap materials (Si and Ge). We use a combination of genetic algorithms with an atomistic pseudopotential Hamiltonian to search through the astronomic number of variants of Sin/Gem//Sip/Geq stacking sequences. We finally give a short perspective of semiconductor materials genome initiative.
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Keywords:
- Materials Genome Initiative /
- silicon-based light emission /
- superlattice /
- nanowire
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[1] USA National Science and Technology Council 2011 Materials Genome Initiative for Global Competitiveness https://www.whitehouse.gov/mgi [2011-6]
[2] USA National Science and Technology Council 2014 Materials Genome Initiative Strategic Plan https://www.whitehouse.gov/mgi [2014-1-1]
[3] Wang S Q, Ye H Q 2013 Chin. Sci. Bull. 58 3623 (in Chinese) [王绍青, 叶恒强 2013 科学通报 58 3623]
[4] Zhang L, Luo J, Andre S 2013 Nat. Commun. 4 2396
[5] d'Avezac M, Luo J W, Thomas C, et al. 2012 Phys. Rev. Lett. 108 027401
[6] Zhang L, d'Avezac M, Luo J W, et al. 2012 Nano Lett. 12 984
[7] Tsybeskov B L, Lockwood D J 2009 Pro. IEEE 97 1161
[8] Reed G T, Mashanovich G, Gardes F Y, et al. 2010 Nat. Photon. 4 518
[9] Tsybeskov L, Lockwood D J 2009 Proc. IEEE 97 1284
[10] Liang D, Bowers J E 2010 Nat. Photon. 4 511
[11] Tanabe K, Watanabe K, Arakawa Y 2012 Sci. Rep. 2 349
[12] Mi Z, Yang J, Bhattacharya P, et al. 2009 Proc. IEEE 97 1239
[13] Vinh N Q, Ha N N, Gregorkiewicz T 2009 Proc. IEEE 97 1269
[14] Priolo F, Gregorkiewicz T, Galli M, et al. 2014 Nat. Nanotechnol. 9 19
[15] Menczigar U, Abstreiter G, Olajos J, et al. 1993 Phys. Rev. B 47 4099
[16] Schmid U, Lukes F, hristensen N, et al. 1990 Phys. Rev. Lett. 65 1933
[17] Zachai R, Eberl K, Abstreiter G, et al. 1990 Phys. Rev. Lett. 64 1055
[18] Weber J, Alonso M I 1989 Phys. Rev. B 40 5683
[19] Froyen S, Wood D M, Zunger A 1987 Phys. Rev. B 36 4547
[20] Gnutzmann U, Clausecker K 1974 Appl. Phys. 3 9
[21] Zhao X, Wei C M, Yang L, et al. 2004 Phys. Rev. Lett. 92 236805
[22] Li D X, Feng J Y 2008 Appl. Phys. Lett. 92 243117
[23] Wang L W, Zunger A 1999 Phys. Rev. B 59 15806
[24] Luo J W, Chanti A N, van Schilfgaarde M, et al. 2010 Phys. Rev. Lett. 104 066405
[25] Wang L W, Bellaiche L, Wei S H, et al. 1998 Phys. Rev. Lett. 80 4725
[26] Hybertsen M S 1994 Phys. Rev. Lett. 72 1514
[27] Gudiksen M S, Lauhon L J, Wang J, et al. 2002 Nature 415 617
[28] Yan R, Gargas D, Yang P 2009 Nat. Photonics 3 569
[29] Curtarolo S, Hart Gus L W, Nardelli M B, et al. 2013 Nat. Mater. 12 191
[30] Greeley J, Jaramillo T F, Bonde J, et al. 2006 Nat. Mater. 5 909
[31] Hautier G, Miglio A, Ceder G, et al. 2013 Nat. Commun. 4 2292
[32] Yu L, Zunger A 2012 Phys. Rev. Lett. 108 068701
[33] Castelli I E, Olsen T, Datta S, et al. 2012 Energy Environmental Sci. 5 5814
[34] McDowell D L, Tinkle S 2013 Nature 53 463
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