新型二维拉胀材料SiGeS的理论预测及其光电性质

祝裕捷; 蒋涛; 叶小娟; 刘春生

doi:10.7498/aps.71.20220407

摘要

二维材料由于其在力学、电学以及光学等领域的潜在应用而受到广泛关注. 基于第一性原理计算, 通过有序地排列SiH₃SGeH₃的Si-S-Ge骨架, 设计了一种全新的二维材料SiGeS. 单层SiGeS具有良好的能量、动力学以及热力学稳定性. SiGeS具有非常罕见的负泊松比. 此外, 单层SiGeS是间接带隙半导体, 其带隙值为1.95 eV. 在应变的作用下, SiGeS可转变为带隙范围为1.32—1.58 eV的直接带隙半导体, 可被应用在光学或半导体领域. 同时, 本征SiGeS拥有优异光吸收能力, 其最高光吸收系数可达约10⁵ cm^–1, 吸收范围主要在可见光到紫外波段. 在应变下, 光吸收范围可覆盖到整个红外波段. 这些有趣的性质使得SiGeS成为一种多功能材料, 有望被用于纳米电子、纳米力学以及纳米光学等领域.

关键词:

Abstract

Two-dimensional (2D) materials have aroused tremendous interest due to their great potential applications in electronic, optical, and mechanical devices. We theoretically design a new 2D material SiGeS by regularly arranging the Si-S-Ge skeleton of SiH₃SGeH₃. Based on first-principles calculation, the structure, stability, electronic properties, mechanical properties, and optical properties of SiGeS are systematically investigated. Monolayer SiGeS is found to be energetically, dynamically, and thermally stable. Remarkably, the SiGeS displays a unique negative Poisson’s ratio. Besides, the SiGeS is an indirect-semiconductor with a band gap of 1.95 eV. The band gap can be modulated effectively by applying external strains. An indirect-to-direct band gap transition can be observed when the tensile strain along the x axial or biaxial direction is greater than +3%, which is highly desirable for applications in optical and semiconductor technology. Moreover, pristine SiGeS has a high absorption coefficient (～10⁵ cm^–1) in a visible-to-ultraviolet region. Under tensile strain along the x axial direction, the absorption edge of SiGeS has a red shift, which makes it cover the whole region of solar spectrum. These intriguing properties make the SiGeS a competitive multifunctional material for nanomechanic and optoelectronic applications.

Keywords:

作者及机构信息

南京邮电大学电子与光学工程学院, 南京　210023

通信作者: 刘春生, csliu@njupt.edu.cn

基金项目: 国家自然科学基金(批准号: 61974068)资助的课题.

Authors and contacts

College of Electronic and Optical Engineering, Nanjing University of Posts and Telecommunications, Nanjing 210023, China

Corresponding author: Liu Chun-Sheng, csliu@njupt.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61974068).

文章全文 : translate this paragraph

参考文献

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[46]	Fei R, Faghaninia A, Soklaski R, Yan J A, Lo C, Yang L 2014 Nano Lett. 14 6393 Google Scholar
[47]	Cadelano E, Palla P L, Giordano S, Colombo L 2010 Phys. Rev. B 82 235414 Google Scholar
[48]	Lee C, Wei X, Kysar J W, Hone J 2008 Science 321 385 Google Scholar
[49]	Mortazavi B, Rahaman O, Makaremi M, Dianat A, Cuniberti G, Rabczuk T 2017 Physica E 87 228 Google Scholar
[50]	Mannix A J, Zhou X F, Kiraly B, Wood J D, Alducin D, Myers B D, Liu X, Fisher B L, Santiago U, Guest J R, Yacaman M J, Ponce A, Oganov A R, Hersam M C, Guisinger N P 2015 Science 350 1513 Google Scholar
[51]	Zhang S, Zhou J, Wang Q, Chen X, Kawazoe Y, Jena P 2015 Proc. Natl. Acad. Sci. U. S. A. 112 2372 Google Scholar
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施引文献

图 1 (a) SiH₃SGeH₃分子的结构; (b) 优化后SiGeS结构的俯视图和侧视图, 其中虚线矩形框代表其原胞; (c) SiGeS的声子谱; (d) 1000 K下SiGeS的总能量变化和10 ps后的结构快照

Fig. 1. (a) Structure of SiH₃SGeH₃ molecule; (b) top and side views of the optimized structure of SiGeS, where the dashed rectangle represents the unit cell; (c) phono spectrum of SiGeS; (d) total energy evolution of SiGeS at 1000 K and the snapshot of the structure after 10 ps.

下载: 全尺寸图片幻灯片

图 2 SiGeS的(a)杨氏模量及(b)泊松比

Fig. 2. (a) Young’s modulus and (b) Poisson’s ratio of SiGeS.

下载: 全尺寸图片幻灯片

图 3 (a) 单层SiGeS在沿x轴拉伸应变下的结构变化, 其中施加应变与结构变化分别使用蓝色实线箭头及紫色虚线箭头表示; 单层SiGeS在沿(b) x轴及(c) y轴应变下的机械响应

Fig. 3. (a) Structure evolution of monolayer SiGeS under tensile strain along x. The applied strain and the structure evolution are marked by blue solid and purple dashed arrows, respectively; mechanical response of SiGeS under the strain along (b) x and (c) y

下载: 全尺寸图片幻灯片

图 4 SiGeS的(a)能带结构、PDOS及(b) ELF图

Fig. 4. (a) Electronic structure, PDOS and (b) ELF profile of SiGeS.

下载: 全尺寸图片幻灯片

图 5 SiGeS在施加应变时的(a)带隙值及(b)在η_x+3%, η_x+4%, η_bi+3%和η_bi+4%下的能带结构

Fig. 5. (a) Band gaps of SiGeS under strain; (b) band structures of SiGeS under the strain of η_x+3%, η_x+4%, η_bi+3%, and η_bi+4%.

下载: 全尺寸图片幻灯片

图 6 SiGeS及其在η_x+4%和η_bi+4%下的光吸收系数

Fig. 6. Absorption coefficients of pristine SiGeS and SiGeS under the strain of η_x+4% and η_bi+4%.

下载: 全尺寸图片幻灯片

表 1 SiGeS的有效质量m^*, 形变势常数$\left|{{E}}_{\text{1}}\right|$, 面内刚度C_2D及载流子迁移率µ

Table 1. Effective mass m^*, deformation potential constant $\left|{{E}}_{\text{1}}\right|$, in-plane stiffness C_2D, and carrier mobility µ of SiGeS.

Direction Carrier
type m^*/m₀ $\left|{{E} }_{\text{1} }\right|$/
eV C_2D/
(N·m^–1) µ/
(cm²·V^–1·s^–1)

x Electron 0.87 9.02 89.73 22.24
Hole 11.12 0.95 3.02
y Electron 1.10 9.80 63.09 15.41
Hole 2.53 5.84 6.38

下载: 导出CSV

[1]	Geim A K, Novoselov K S 2007 Nat. Mater. 6 183 Google Scholar
[2]	Vogt P, De Padova P, Quaresima C, Avila J, Frantzeskakis E, Asensio M C, Resta A, Ealet B, Le Lay G 2012 Phys. Rev. Lett. 108 155501 Google Scholar
[3]	Dávila M E, Xian L, Cahangirov S, Rubio A, Le Lay G 2014 New J. Phys. 16 095002 Google Scholar
[4]	Zhu F F, Chen W F, Xu Y, Gao C L, Guan D D, Liu C H, Qian D, Zhang S C, Jia J F 2015 Nat. Mater. 14 1020 Google Scholar
[5]	Yin J, Li J, Hang Y, Yu J, Tai G, Li X, Zhang Z, Guo W 2016 Small 12 2942 Google Scholar
[6]	Bai Y, Deng K, Kan E 2015 RSC Adv. 5 18352 Google Scholar
[7]	Al Balushi Z Y, Wang K, Ghosh R K, Vila R A, Eichfeld S M, Caldwell J D, Qin X, Lin Y C, DeSario P A, Stone G, Subramanian S, Paul D F, Wallace R M, Datta S, Redwing J M, Robinson J A 2016 Nat. Mater. 15 1166 Google Scholar
[8]	Naguib M, Mochalin V N, Barsoum M W, Gogotsi Y 2014 Adv. Mater. 26 992 Google Scholar
[9]	Mahmood J, Lee E K, Jung M, Shin D, Jeon I Y, Jung S M, Choi H J, Seo J M, Bae S Y, Sohn S D, Park N, Oh J H, Shin H J, Baek J B 2015 Nat. Commun. 6 6486 Google Scholar
[10]	Wang X, Maeda K, Thomas A, Takanabe K, Xin G, Carlsson J M, Domen K, Antonietti M 2009 Nat. Mater. 8 76 Google Scholar
[11]	Srinivasu K, Modak B, Ghosh S K 2014 J. Phys. Chem. C 118 26479 Google Scholar
[12]	Mak K F, Lee C, Hone J, Shan J, Heinz T F 2010 Phys. Rev. Lett. 105 136805 Google Scholar
[13]	Zhuang H L, Hennig R G 2013 Chem. Mater. 25 3232 Google Scholar
[14]	Demirci S, Avazlı N, Durgun E, Cahangirov S 2017 Phys. Rev. B 95 115409 Google Scholar
[15]	Qiao J, Kong X, Hu Z X, Yang F, Ji W 2014 Nat. Commun. 5 4475 Google Scholar
[16]	Jiang J W, Park H S 2014 Nat. Commun. 5 4727 Google Scholar
[17]	Zhuang H L, Singh A K, Hennig R G 2013 Phys. Rev. B 87 165415 Google Scholar
[18]	Wang H, Li X, Yang J 2016 ChemPhysChem 17 2100 Google Scholar
[19]	Novoselov K S, Jiang D, Schedin F, Booth T J, Khotkevich V V, Morozov S V, Geim A K 2005 Proc. Natl. Acad. Sci. U.S.A. 102 10451 Google Scholar
[20]	Liu H, Du Y, Deng Y, Ye P D 2015 Chem. Soc. Rev. 44 2732 Google Scholar
[21]	Sun M, Schwingenschlögl U 2020 Phys. Rev. Appl. 14 044015 Google Scholar
[22]	Chae K, Son Y W 2019 Nano Lett. 19 2694 Google Scholar
[23]	Gao Z, Dong X, Li N, Ren J 2017 Nano Lett. 17 772 Google Scholar
[24]	Li X S, Cai W W, An J H, Kim S, Nah J, Yang D X, Piner R, Velamakanni A, Jung I, Tutuc E, Banerjee S K, Colombo L, Ruoff R S 2009 Science 324 1312 Google Scholar
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[26]	Khan M H, Moradi M, Dakhchoune M, Rezaei M, Huang S Q, Zhao J, Agrawal K V 2019 Carbon 153 458 Google Scholar
[27]	Tian Y, Hu Z, Yang Y, Wang X, Chen X, Xu H, Wu Q, Ji W, Chen Y 2004 J. Am. Chem. Soc. 126 1180 Google Scholar
[28]	Cai J, Ruffieux P, Jaafar R, Bieri M, Braun T, Blankenburg S, Muoth M, Seitsonen A P, Saleh M, Feng X, Mullen K, Fasel R 2010 Nature 466 470 Google Scholar
[29]	Chen Y C, de Oteyza D G, Pedramrazi Z, Chen C, Fischer F R, Crommie M F 2013 ACS Nano 7 6123 Google Scholar
[30]	Park J H, Park J C, Yun S J, Kim H, Luong D H, Kim S M, Choi S H, Yang W, Kong J, Kim K K, Lee Y H 2014 ACS Nano 8 8520 Google Scholar
[31]	Beniwal S, Hooper J, Miller D P, Costa P S, Chen G, Liu S Y, Dowben P A, Sykes E C, Zurek E, Enders A 2017 ACS Nano 11 2486 Google Scholar
[32]	Lee Y H, Zhang X Q, Zhang W, Chang M T, Lin C T, Chang K D, Yu Y C, Wang J T, Chang C S, Li L J, Lin T W 2012 Adv. Mater. 24 2320 Google Scholar
[33]	Liu K K, Zhang W, Lee Y H, Lin Y C, Chang M T, Su C Y, Chang C S, Li H, Shi Y, Zhang H, Lai C S, Li L J 2012 Nano Lett. 12 1538 Google Scholar
[34]	Liu B, Fathi M, Chen L, Abbas A, Ma Y, Zhou C 2015 ACS Nano 9 6119 Google Scholar
[35]	Finch M A, Van Dyke C H 1975 Inorg. Chem. 14 136 Google Scholar
[36]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter 14 2717 Google Scholar
[37]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[38]	Tkatchenko A, Scheffler M 2009 Phys. Rev. Lett. 102 073005 Google Scholar
[39]	Hamann D R, Schluter M, Chiang C 1979 Phys. Rev. Lett. 43 1494 Google Scholar
[40]	Heyd J, Scuseria G E, Ernzerhof M 2003 J. Chem. Phys. 118 8207 Google Scholar
[41]	Savrasov S Y, Savrasov D Y 1996 Phys. Rev. B Condens. Matter Mater. Phys. 54 16487 Google Scholar
[42]	Nose S 1984 J. Chem. Phys. 81 511 Google Scholar
[43]	Hoover W G 1985 Phys. Rev. A 31 1695 Google Scholar
[44]	Yang L M, Bacic V, Popov I A, Boldyrev A I, Heine T, Frauenheim T, Ganz E 2015 J. Am. Chem. Soc. 137 2757 Google Scholar
[45]	Huang L F, Gong P L, Zeng Z 2014 Phys. Rev. B:Condens. Matter Mater. Phys. 90 045409 Google Scholar
[46]	Fei R, Faghaninia A, Soklaski R, Yan J A, Lo C, Yang L 2014 Nano Lett. 14 6393 Google Scholar
[47]	Cadelano E, Palla P L, Giordano S, Colombo L 2010 Phys. Rev. B 82 235414 Google Scholar
[48]	Lee C, Wei X, Kysar J W, Hone J 2008 Science 321 385 Google Scholar
[49]	Mortazavi B, Rahaman O, Makaremi M, Dianat A, Cuniberti G, Rabczuk T 2017 Physica E 87 228 Google Scholar
[50]	Mannix A J, Zhou X F, Kiraly B, Wood J D, Alducin D, Myers B D, Liu X, Fisher B L, Santiago U, Guest J R, Yacaman M J, Ponce A, Oganov A R, Hersam M C, Guisinger N P 2015 Science 350 1513 Google Scholar
[51]	Zhang S, Zhou J, Wang Q, Chen X, Kawazoe Y, Jena P 2015 Proc. Natl. Acad. Sci. U. S. A. 112 2372 Google Scholar
[52]	Yang J H, Zhang Y, Yin W J, Gong X G, Yakobson B I, Wei S H 2016 Nano Lett. 16 1110 Google Scholar
[53]	Li F, Liu X, Wang Y, Li Y 2016 J. Mater. Chem. C 4 2155 Google Scholar
[54]	Zhu G L, Ye X J, Liu C S 2019 Nanoscale 11 22482 Google Scholar
[55]	Zhu G L, Ye X J, Liu C S, Yan X H 2020 Nanoscale Adv. 2 2835 Google Scholar
[56]	Lang H, Zhang S, Liu Z 2016 Phys. Rev. B 94 235306 Google Scholar
[57]	Rawat A, Jena N, Dimple D, De Sarkar A 2018 J. Mater. Chem. A 6 8693 Google Scholar
[58]	Song Y Q, Yuan J H, Li L H, Xu M, Wang J F, Xue K H, Miao X S 2019 Nanoscale 11 1131 Google Scholar
[59]	Miao N, Xu B, Bristowe N C, Zhou J, Sun Z 2017 J. Am. Chem. Soc. 139 11125 Google Scholar
[60]	Lin J H, Zhang H, Cheng X L, Miyamoto Y 2017 Phys. Rev. B 96 035438 Google Scholar
[61]	Shirayama M, Kadowaki H, Miyadera T, Sugita T, Tamakoshi M, Kato M, Fujiseki T, Murata D, Hara S, Murakami T N, Fujimoto S, Chikamatsu M, Fujiwara H 2016 Phys. Rev. Appl. 5 014012 Google Scholar
[62]	Luo X, Wang G, Huang Y, Wang B, Yuan H, Chen H 2017 Phys. Chem. Chem. Phys. 19 28216 Google Scholar
[63]	Lu P, Wu L, Yang C, Liang D, Quhe R, Guan P, Wang S 2017 Sci. Rep. 7 3912 Google Scholar

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