本文利用分子動力學與量子傳輸理論探討奈米碳管受外在環境（氣體、應變、溫度與壓力）影響下而導致電流之變化，其目的在探討奈米碳管是否適合應用在各種感測器上，藉以了解各類碳管之應用範圍與特性，以提供未來製作奈米級感測器之基礎。本文中矽基板與碳管之變形採用Tersoff勢能，而碳管之傳輸矩陣則利用Tight binding表示法與Green函數來加以描述，最後經由Landauer型式計算電流與電壓之曲線。
在碳管吸附極性分子方面，結果顯示管長較短之半導體鋸齒狀碳管穿隧效應較為明顯，而電流與電壓（I-V）圖中階梯狀之曲線是由於電極擁有足夠之能量跨越碳管之離散能態所造成。此外，跳躍常數變小會導致電流變大，反之亦然。然而，管長較長之碳管電流之變化會增至數個數量級。因此，一般實驗所採用之碳管管長往往在數十或數百奈米之間，所以只要跳躍常數稍微改變便會導致電流明顯改變。
在軸向應變對單壁碳管電流影響方面，顯示不論鋸齒狀或扶手椅碳管，跳躍常數均會隨著應變增加而變小。因此，造成（10,0）與（12,0）碳管之電流隨應變增加而規律地漸漸變小。而卻造成（11,0）碳管之電流隨著應變增加而非線性地增加，與（5,5）碳管受應變只造成電流微小且不規則之改變。所以（10,0）與（12,0）碳管適合用來作為奈米級應變感測器之使用，而（10,0）碳管適合用於不確定壓縮或拉伸之狀況，（12,0）碳管則適合用於拉伸應變小於0.16時。然而，（5,5）碳管在小應變時可作為具有穩定電流之導線。由以上之結果可知，在四類碳管中會有三種不同的趨勢出現，這是在巨觀下同種材質前所未有的現象。
在軸向應變對雙壁碳管電流影響方面，顯示考慮層與層交互作用之雙壁奈米管曲線較為平滑，這是由於層與層間之交互作用造成能帶分裂，使得雙壁碳管擁有更多不同能量之離散能態所致，且層與層間之交互作用使電流受干擾而變小。由於鍵長之改變及層與層間距離之改變導致跳躍常數隨之改變，造成（5,5）/（10,10）雙壁碳管受應變時電流只有微小且不規則之改變，因此，雙壁扶手椅碳管在小應變時具有提供穩定電流之特性。然而，（9,0）/（18,0）雙壁碳管之電流隨應變增加而規律地漸漸變小，因此，雙壁鋸齒狀碳管可以作為奈米級之應變感測器使用，但其量測之範圍會隨管徑之增加而變小。由於雙壁奈米管之電流較大，因此在量測與應用上較為容易。
在矽基板上之碳管對於溫度變化導致電流之影響方面，顯示扶手椅碳管電流與電壓圖中，漏電流會隨著管長增加而週期性出現，這是由於共振穿隧效應所造成。當溫度增加時矽基板之晶格長度與碳管之鍵長會隨之變長，因此導致跳躍常數隨之變小。此外，不論在（12,0）鋸齒狀或（5,5）扶手椅狀碳管中量測電壓較低時電流變化之靈敏度較高。但在（5,5）碳管卻發現在較高之電壓值會有較大之溫度線性量測範圍出現，由以上之結果顯示（12,0）鋸齒狀與（5,5）扶手椅狀碳管均可以作為奈米級之溫度感測器，而其量測之範圍分別為200~420 K與300~440 K。
在壓力變化對於奈米碳管電流之影響方面，顯示不論是扶手椅狀或鋸齒狀碳管壓力增加時鍵長均會變短。在（10,10）扶手椅碳管中發現隨管長增加電流與壓力之變化無特定之趨勢存在。而在（17,0）鋸齒狀碳管中，發現不同管長碳管之電流均隨壓力增加而增加，這是由於壓力變大時，原子間之距離變小導致穿隧電流變大所造成，且隨管長之增加電流之變化率會隨之增加。因此，推斷半導體鋸齒狀碳管可以利用陣列之形式來增加其電流之變化率，未來將可使用在壓力感測之應用。
由以上之結果可以得知碳管之種類對於其電流變化有著密不可分之關係，且由於種類之不同導致可應用之範圍不同，最後希望本研究之結果未來可以提供以碳管作為奈米級感測器之理論依據與參考。

Molecular dynamics (MD) simulations and quantum transport theory are employed to study the electronic properties of various carbon nanotubes (CNTs) under the influence of the environment (gas, strain, temperature and pressure) to analyze whether the properties of CNTs are suitable to be applied to various sensors, and then to understand the range and properties of applications in the nano-size sensors. The deformations of the silicon substrate and carbon nanotube are modeled using the Tersoff potential. The transfer matrix of the CNT is represented by the Tight-binding Hamiltonian and the Green’s function. Finally, the current-bias voltage properties of the nanotube are calculated via the Landauer formulism.
In the way of the absorption of ion or polar molecule on the surface of CNT, the tunneling effect becomes more significant as the nanotube length decreases in semi-conductor zigzag nanotube. The result is found that the current-bias voltage profiles have a step-like form, in which each step corresponds to the voltage bias at which the energy imparted to the electrons is sufficient to cause them to hop between neighboring atoms. In addition, the normalized-current-voltage profiles exhibit prominent peaks as the hopping integral decreases and show distinct throughs as the hopping integral increases. In longer nanotubes, the current changes by several orders of magnitude in these peaks and troughs of the current-voltage curves. In general nanotube-based gaseous sensors, the typical tube lengths are of several tens to hundreds of nanometers, and hence the nanotube conductance changes significantly for even slight changes in the hopping integral.
In the way of SWCNTs (Single-walled carbon nanotubes) under uniaxial strains, it is found that the hopping integral decreases as the tensional strain increases in zigzag and armchair nanotubes. Furthermore, in the (10,0) and (12,0) zigzag nanotubes, the current induced by the application of a suitable bias voltage varies linearly with the magnitude of the applied strain. Specifically, the electronic resistance decreases with increasing strain in (11,0) zigzag nanotube, while the current variations of different strains show the irregular and small perturbation in (5,5) armchair nanotube. Therefore, the (10,0) and (12,0) zigzag nanotubes are suitable for nanoscale, strain-sensing applications. However, the (10,0) nanotube is suitable for strain sensing applications in which the strain can act in either a compressive or a tensile direction, and the (12,0) nanotube is suitable for strain sensing applications in large tensile strain. Furthermore, the (5,5) armchair nanotube is a very suitable choice for a stable conducting wire. Overall, the normalized current with the uniaxial strain exhibits three quite distinct trends in the current zigzag and armchair nanotubes. The phenomenon does not appear in the macroscopic conducting wire.
In the way of DWCNTs (Double-walled carbon nanotubes) under uniaxial strains, it is found that the I-V profiles of the interaction between two layers show the smoother curve. This is due to the energy band which is split by the interaction between two layers; as a result, more dispersed energy states exist in different energy levels in DWCNTs. In addition, the interactions interfere with the current, and it caused the current to become less in the interaction case. Furthermore, the current variations of different strains show the irregular and small perturbation in armchair DWCNT. Therefore, the armchair DWCNT is a very suitable choice for a stable conducting wire. In addition, the current induced by the application of a suitable bias voltage varies linearly with the magnitude of the applied strain in zigzag DWCNT. Therefore, the zigzag DWCNT is suitable for nanoscale, strain-sensing applications, but the range of detection capability becomes small with the diameter increases. However, the current in DWCNT are stronger than that in SWCNT, they are more easily used in the detection and application.
In the way of CNTs deposited on silicon (Si) substrates under different temperature, the leakage current is generated periodically along the length of the armchair nanotube. The current is caused by the resonant transmission effects. Furthermore, the lattice constant of Si and the bond length of nanotube increase with the increasing of the temperature, and then the value of the hopping integral decreases as the temperature increases. The (12,0) zigzag and (5,5) armchair CNTs are both more sensitive to changes in the substrate temperature at lower values of the bias voltage. However, a wider detected temperature range appears at higher voltages. As commented above, the results show that the (12,0) zigzag and (5,5) armchair carbon nanotubes are suitable for temperature sensing applications over temperature ranges of 200~420 K and 300~440 K, respectively.
In the way of CNT under different pressure, the results show that the bond length decreases with the increasing of the pressure in zigzag and armchair nanotubes. In the (10,10) armchair CNT, the current variations have not a specific tendency with the increasing of the pressure in different tube lengths. However, the current increases as the pressure increases in the zigzag CNT of different tube length, and this phenomenon results from the decreasing of the bond length as the pressure increases. Therefore, the leakage current becomes strong with the increasing of the pressure. The rate of current variation appears more obvious in the longer tube. As is mentioned above, the results show that the semi-conductor zigzag carbon nanotube is suitable for pressure sensing applications in the form of the tube array in the future.
Overall, the results show that the current variation and the kind of nanotubes have close relationship. Therefore, there are many applications in different kinds of nanotubes. We hope that these results in this study could provide theoretical information and reference about the nano-size sensor.

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