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arXiv 2011.14588cond-mat.mes-hall
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二维六方BN、AlN和GaN上的石墨烯:电子、自旋轨道和自旋弛豫性质

Graphene on two-dimensional hexagonal BN, AlN, and GaN: Electronic, spin-orbit, and spin relaxation properties

Klaus Zollner, Aron W. Cummings, Stephan Roche, Jaroslav Fabian

摘要:

我们研究了石墨烯在一系列二维六角氮化物绝缘体hXN,X = B,Al和Ga上的电子结构,采用DFT计算。采用基于量子力学的模型哈密顿量从邻近化石墨烯的低能Dirac能带中提取轨道参数和自旋轨道耦合(SOC)。虽然相称的hBN诱导约10 meV的交错电位进入狄拉克带,晶格匹配较少的hAlN和hGaN破坏狄拉克点少得多,给出低于100 $μ$ eV的交错间隙。接近的本征SOC令人惊讶地没有增加到远高于12 $μ$ eV的原始石墨烯值;它停留在(1-16)$μ$ eV的窗口中,强烈地取决于堆叠。然而,当增加硼基的原子序数时,Rashba SOC急剧增加,B、Al和Ga基氮化物的计算最大值分别为8、15和65 $μ$ eV。单个Rashba耦合也强烈依赖于堆叠,在夹层结构中消失,并且可以通过横向电场进行调谐。提取的自旋-轨道参数被用作输入自旋输运模拟的基础上切比雪夫展开的时间演化的自旋期望值,产生有趣的预测电子自旋弛豫。自旋寿命大小和各向异性强烈地依赖于特定的(hXN)/石墨烯/hXN系统,并且它们可以通过施加的外部电场以及石墨烯层中的载流子密度来有效地调谐。一个特别有趣的实验案例是石墨烯/hGaN,其中巨大的Rashba耦合被预测为诱导1-10 ns的自旋寿命,短到足以主导其他机制,并导致与传统半导体异质结构中观察到的相同的自旋弛豫各向异性:50%,这意味着面外自旋弛豫速度是面内自旋的两倍。

英文摘要:

We investigate the electronic structure of graphene on a series of 2D hexagonal nitride insulators hXN, X = B, Al, and Ga, with DFT calculations. A symmetry-based model Hamiltonian is employed to extract orbital parameters and spin-orbit coupling (SOC) from the low-energy Dirac bands of proximitized graphene. While commensurate hBN induces a staggered potential of about 10 meV into the Dirac bands, less lattice-matched hAlN and hGaN disrupt the Dirac point much less, giving a staggered gap below 100 $μ$eV. Proximitized intrinsic SOC surprisingly does not increase much above the pristine graphene value of 12 $μ$eV; it stays in the window of (1-16) $μ$eV, depending strongly on stacking. However, Rashba SOC increases sharply when increasing the atomic number of the boron group, with calculated maximal values of 8, 15, and 65 $μ$eV for B, Al, and Ga-based nitrides, respectively. The individual Rashba couplings also depend strongly on stacking, vanishing in symmetrically-sandwiched structures, and can be tuned by a transverse electric field. The extracted spin-orbit parameters were used as input for spin transport simulations based on Chebyshev expansion of the time-evolution of the spin expectation values, yielding interesting predictions for the electron spin relaxation. Spin lifetime magnitudes and anisotropies depend strongly on the specific (hXN)/graphene/hXN system, and they can be efficiently tuned by an applied external electric field as well as the carrier density in the graphene layer. A particularly interesting case for experiments is graphene/hGaN, in which the giant Rashba coupling is predicted to induce spin lifetimes of 1-10 ns, short enough to dominate over other mechanisms, and lead to the same spin relaxation anisotropy as observed in conventional semiconductor heterostructures: 50\%, meaning that out-of-plane spins relax twice as fast as in-plane spins.

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