Zhao Jin, Zheng Qijing, Petek Hrvoje, Yang Jinlong
Department of Physics and Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China , Hefei, Anhui 230026, People's Republic of China.
J Phys Chem A. 2014 Sep 4;118(35):7255-60. doi: 10.1021/jp410460m. Epub 2014 Jan 9.
Nearly free electron (NFE) states with density maxima in nonnuclear (NN) voids may have remarkable electron transport properties ranging from suppressed electron-phonon interaction to Wigner crystallization. Such NFE states, however, usually exist near the vacuum level, which makes them unsuitable for transport. Through first principles calculations on nanocomposites consisting of carbon nanotube (CNT) arrays sandwiched between boron nitride (BN) sheets, we describe a stratagem for stabilizing the NN-NFE states to below the Fermi level. By doping the CNTs with negative charge, we establish Coulomb barriers at CNTs walls that, together with the insulating BN sheets, define the transverse potentials of one-dimensional (1D) transport channels, which support the NN-NFE states.
在非核(NN)空隙中具有密度最大值的近自由电子(NFE)态可能具有显著的电子输运特性,范围从抑制电子 - 声子相互作用到维格纳结晶。然而,这种NFE态通常存在于真空能级附近,这使得它们不适合用于输运。通过对夹在氮化硼(BN)片之间的碳纳米管(CNT)阵列组成的纳米复合材料进行第一性原理计算,我们描述了一种将NN - NFE态稳定到费米能级以下的策略。通过用负电荷掺杂碳纳米管,我们在碳纳米管壁处建立了库仑势垒,该势垒与绝缘的BN片一起定义了一维(1D)输运通道的横向势,这些通道支持NN - NFE态。