无机材料学报 ›› 2026, Vol. 41 ›› Issue (7): 993-1000.DOI: 10.15541/jim20250420
黄奎碎(
), 王珂馨, 罗万豪, 李飞, 葛一瑶, 高艺璇(
), 陈克新
收稿日期:2025-10-26
修回日期:2026-01-15
出版日期:2026-02-06
网络出版日期:2026-02-06
通讯作者:
高艺璇, 副研究员. E-mail: gaoyixuan@ustb.edu.cn作者简介:黄奎碎(2001-), 女, 硕士研究生. E-mail: m202511244@xs.ustb.edu.cn
基金资助:
HUANG Kuisui(
), WANG Kexin, LUO Wanhao, LI Fei, GE Yiyao, GAO Yixuan(
), CHEN Kexin
Received:2025-10-26
Revised:2026-01-15
Published:2026-02-06
Online:2026-02-06
Contact:
GAO Yixuan, associate professor. E-mail: gaoyixuan@ustb.edu.cnAbout author:HUANG Kuisui (2001-), female, Master candidate. E-mail: m202511244@xs.ustb.edu.cn
Supported by:摘要:
二维SixCy材料因其独特的结构可调性与优异的物理化学性能成为材料科学领域的研究热点。其中, 二维Si2C6、Si6C12、Si12C20被理论预言是一类新型拓扑绝缘体材料, Si2C6与Si12C20是具有狄拉克锥的半金属材料, 而Si6C12是具有本征大能隙的高阶拓扑绝缘体材料。目前, 应力对二维SixCy (Si2C6、Si6C12、Si12C20)材料电子性质的调控作用尚待研究。本研究采用基于密度泛函理论(Density Functional Theory, DFT)的第一性原理方法探究应变对二维SixCy (Si2C6、Si6C12、Si12C20)材料电子性质的调控规律。计算结果表明, 在双轴拉伸断裂应变附近, Si2C6与Si12C20的狄拉克锥仍保持完整, 但较小的双轴压缩应变或单轴应变会破坏Si2C6与Si12C20狄拉克点处的简并性, 使得Si2C6和Si12C20从拓扑绝缘体转变为平庸的直接带隙半导体。此外, 双轴应变对高阶拓扑绝缘体Si6C12的带隙具有调控作用, 在0~4%的压缩应变下, Si6C12的带隙随着压缩应变的增大而减小; 在0~10%的拉伸应变下, 带隙随着拉伸应变的增大而增大。Si6C12的带隙对应变变化较为敏感, 有望应用在半导体器件中。在断裂应变附近, Si6C12的价带与导带交叉, 体系表现为金属性。在单轴应变下, 拉伸或压缩应变会导致Si6C12在Γ点处的能带发生退简并。此外, 通过经典分子动力学(Molecular Dynamics, MD)模拟探究Si2C6、Si6C12、Si12C20的力学性质, 发现这类材料的断裂强度随着C/Si比值的减小而降低。Si2C6、Si6C12、Si12C20的断裂应变在0.32~0.37之间, 高于单晶石墨烯和无缺陷六方氮化硼, 具有良好的延展性。本文数据集可在
中图分类号:
黄奎碎, 王珂馨, 罗万豪, 李飞, 葛一瑶, 高艺璇, 陈克新. 利用应力调控二维新型SixCy的电子性质[J]. 无机材料学报, 2026, 41(7): 993-1000.
HUANG Kuisui, WANG Kexin, LUO Wanhao, LI Fei, GE Yiyao, GAO Yixuan, CHEN Kexin. Regulation of Electronic Properties of Novel Two-dimensional SixCy under External Strain[J]. Journal of Inorganic Materials, 2026, 41(7): 993-1000.
图1 二维Si2C6在-8%、-5%、0、+5%、+10%双轴应变下的(a~e)原子结构图和(f~j)能带结构图
Fig. 1 (a-e) Optimized atomic structures and (f-j) band structures of 2D Si2C6 under −8%, −5%, 0, +5%, and +10% biaxial strains
图2 二维Si6C12在−4%、−3%、0、+5%、+10%双轴应变下的(a~e)原子结构图和(f~j)能带结构图
Fig. 2 (a-e) Optimized atomic structures and (f-j) band structures of 2D Si6C12 under −4%, −3%, 0, +5%, and +10% biaxial strains
图4 Si2C6在MD模拟中分别沿(a~c) x、(d~f) y方向进行单轴拉伸的结构变化图
Fig. 4 Structural evolution of Si2C6 under uniaxial tensile along (a-c) x and (d-f) y directions in MD simulations
图5 Si2C6中C-C键和C-Si键的COHP
Fig. 5 COHP of C-C and C-Si bonds in Si2C6 (a) Schematic of selected C-C and C-Si bonds in Si2C6; (b, c) COHP of (b) C-C and (c) C-Si bonds
图6 Si2C6的拉伸曲线及受力分析图
Fig. 6 Tensile curves and stress analysis diagrams of Si2C6 (a) Atomic structure of Si2C6; (b) Stress-strain curves of Si2C6 stretched along x and y directions, respectively; (c, d) Force analysis diagrams for tensile loading along (c) x and (d) y directions
图S1 坐标变换示意图
Fig. S1 Schematic of coordinate transformation (a) Real space (blue) and reciprocal space (orange) of the hexagonal unit cell; (b) Real space (blue) and reciprocal space (orange) of the orthorhombic unit cell
图S2 二维Si2C6在-7%、+15%、+20%双轴应变下的(a~c)原子结构图和(d~f)能带结构图
Fig. S2 (a-c) Optimized atomic structures and (d-f) band structures of 2D Si2C6 under -7%, +15% and +20% biaxial strains
图S3 (a) Si2C6在-8%双轴应变、(b) Si12C20在-2%双轴应变下第一性原理计算的能带结构(红线)与Wannier能带结构(蓝圈)
Fig. S3 Band structures calculated by first-principles (red lines) and Wannier (blue circles) for (a) Si2C6 at -8% biaxial strain and (b) Si12C20 at -2% biaxial strain
图S4 Si2C6、Si6C12、Si12C20分别在(a) +26%、(b) +25%、(c) +17%双轴应变下的原子结构图(结构发生破坏)
Fig. S4 Optimized atomic structures of Si2C6, Si6C12, and Si12C20 at biaxial strains of (a) +26%, (b) +25%, and (c) +17%, respectively, showing structural failure
图S5 二维Si12C20在-2%、-1%、0、+5%、+10%双轴应变下的(a~e)原子结构图和(f~j)能带结构图
Fig. S5 (a-e) Optimized atomic structures and (f-j) band structures of 2D Si12C20 under −2%, −1%, 0, +5%, and +10% biaxial strains
图S6 二维Si12C20在+12%、+15%双轴应变下的(a, b)原子结构图和(c, d)能带结构图
Fig. S6 (a, b) Optimized atomic structures and (c, d) band structures of 2D Si12C20 under +12% and +15% biaxial strains
图S7 Si2C6沿x、y方向分别施加-1%、0、+1%单轴应变的(a~e)原子结构图和(f~j)能带结构图
Fig. S7 (a-e) Optimized atomic structures and (f-j) band structure of Si2C6 under -1%, 0, and +1% uniaxial strains along x and y directions (a, b) Optimized atomic structures and (f, g) band structures of Si2C6 under -1% and +1% uniaxial strains along x direction; (c) Optimized atomic structure and (h) band structure of unstrained Si2C6; (d, e) Optimized atomic structures and (i, j) band structures of Si2C6 under -1% and +1% uniaxial strains along y direction
图S8 Si12C20沿x、y方向分别施加-1%、0、+1%单轴应变的(a~e)原子结构图和(f~j)能带结构图
Fig. S8 (a-e) Optimized atomic structures and (f-j) band structure of Si12C20 under -1%, 0, and +1% uniaxial strains along x and y directions (a, b) Optimized atomic structures and (f, g) band structures of Si12C20 under -1% and +1% uniaxial strains along x direction; (c) Optimized atomic structure and (h) band structure of unstrained Si12C20; (d, e) Optimized atomic structures and (i, j) band structures of Si12C20 under -1% and +1% uniaxial strains along y direction
图S9 二维Si6C12在-4%、-3%、0、+5%、+10%双轴应变下基于HSE06杂化泛函的能带结构图
Fig. S9 Band structures of 2D Si6C12 under -4%, -3%, 0, +5%, and +10% biaxial strains based on the HSE06 hybrid functional
图S10 二维Si6C12在+15%、+20%双轴应变下的(a, b)原子结构图和(c, d)能带结构图
Fig. S10 (a, b) Optimized atomic structures and (c, d) band structures of 2D Si6C12 under +15% and +20% biaxial strains
图S11 Si6C12沿x、y方向分别施加-4%、-3%、0、+5%、+10%单轴应变的(a~e)、(k~o)原子结构图和(f~j)、(p~t)能带结构图
Fig. S11 (a-e), (k-o) Optimized atomic structures and (f-j), (p-t) band structures of Si6C12 under -4%, -3%, 0, +5% and +10% uniaxial strains along x and y directions (a-e) Optimized atomic structures and (f-j) band structures of Si6C12 under -4%, -3%, 0, +5% and +10% uniaxial strains along x direction;(k-o) Optimized atomic structures and (p-t) band structures of Si6C12 under -4%, -3%, 0, +5% and +10% uniaxial strains along y direction
图S12 (a, b) Si6C12、(c, d) Si12C20进行拉伸的(a, c)结构模型图及(b, d)应力-应变曲线
Fig. S12 (a, c) Atomic structural models and (b, d) stress-strain curves of (a, b) Si6C12 and (c, d) Si12C20 during tensile loading
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