碳化硅纳米管气体吸附特性第一性原理研究
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摘要
纳米管具有庞大的表面积和中空结构，提供了大量气体通道，管体内外均可吸附气体，表面活性高，在化学气体传感器方面具有独特的优势。与传统的传感器相比具有更高的灵敏度、更快的响应时间，并能有效地减小传感器的尺寸，同时以高灵敏度检测出周围环境中少量浓度（ppb级）的气体分子。碳化硅纳米管(SiCNT)为半导体，与直径和手性基本没有关系，禁带宽度大，结构稳定性好，抗氧化性强，使其在高温、强辐射等恶劣环境下应用具有潜在的优势，是气体传感器的理想材料之一。通过掺杂可以改变碳化硅纳米管的电学特性，拓宽碳化硅纳米管检测的气体范围，对碳化硅纳米管气体吸附特性的研究将为传感器的制备提供必要的理论基础。论文对碳基、氮基气体吸附后对碳化硅纳米管电学特性的影响进行了深入研究，通过分析气体吸附前后碳化硅纳米管输运特性的变化，系统地分析了碳化硅纳米管气体传感器的工作机理。主要研究内容如下：
1.碳化硅纳米管碳基气体吸附特性研究
基于第一性原理的密度泛函理论模拟分析了本征及掺硼(8,0)碳化硅纳米管一氧化碳(CO)、二氧化碳(CO2)气体的吸附特性，分析气体吸附对碳化硅纳米管电学特性的影响。CO2及CO气体与本征及掺硼碳化硅纳米管均可行成稳定的化学吸附，气体吸附后，本征及掺硼碳化硅纳米管禁带宽度减小，增强了碳化硅纳米管的导电能力，使检测电信号成为了可能。这说明，本征及掺硼碳化硅纳米管对CO2及CO气体是敏感的，具有较强的检测能力，是制备CO2及CO气体传感器的理想材料。
2.碳化硅纳米管氮基气体吸附特性研究
基于第一性原理的密度泛函理论模拟分析了本征(8,0)碳化硅纳米管二氧化氮(NO2)、一氧化二氮(N2O)、一氧化氮(NO)、氨气(NH3)等气体的吸附特性以及掺硼(8,0)碳化硅纳米管NO2、N2O气体的吸附特性，分析气体吸附对碳化硅纳米管电学特性的影响。NO2及N2O气体吸附后，本征及掺硼碳化硅纳米管禁带宽度减小，增强了碳化硅纳米管的导电能力，说明本征及掺硼碳化硅纳米管对NO2及N2O气体是敏感的，具有检测能力，是制备NO2及N2O气体传感器的理想材料。NO气体吸附虽然属于物理吸附范畴，但其吸附后对碳化硅纳米管的电学性能影响较大，碳化硅纳米管具备检测NO气体的能力；NH3气体吸附后对碳化硅纳米管的电学性能影响较小。
3.掺硼碳化硅纳米管输运特性研究
采用结合密度泛函理论的非平衡格林函数方法系统的研究了耦合于金电极的掺硼(8,0)碳化硅纳米管的输运特性。掺硼(8,0)碳化硅纳米管平衡态透射谱中存在一个的透射谷，说明掺硼碳化硅纳米管为半导体，这和第一性原理的计算结果是一致的。非平衡态输运特性中，在正偏压范围内，I-V特性曲线可以分为三个部分：从0V到0.8V和从1.0V到2V偏置电压范围内，电流随着偏压的增加而增加；而从0.8V到1.0V偏置电压区间，我们发现了微分负阻效应，微分负阻效应是由不同偏压下，分子轨道的局域性增强，从而使电极间电子的隧穿变得困难引起的。
4.二氧化氮气体吸附碳化硅纳米管体系输运特性研究
采用结合密度泛函理论的非平衡的格林函数方法系统的研究了耦合于金电极的二氧化氮气体吸附后碳化硅纳米管的输运特性，这是碳化硅纳米管气体传感器的工作基础。
对比气体吸附前后的伏安特性发现，当偏置电压为1.5V时，由于气体吸附后产生新的透射峰，增大了气体吸附后的电流，吸附后的电流约为吸附前的1.5倍，这个差别已经足够进行电信号检测，这也将使碳化硅纳米管气体传感器的应用成为可能，这也是传感器工作的理论基础。
本文对碳化硅纳米管碳基、氮基气体的吸附特性进行了深入研究，建立了气体吸附前后碳化硅纳米管模型，模拟分析了气体吸附对本征及掺硼碳化硅纳米管电学特性的影响，得到了碳化硅纳米管对检测气体的敏感性；通过分析气体吸附前后碳化硅纳米管输运特性的变化，系统的分析了碳化硅纳米管气体传感器的工作机理，为碳化硅纳米管气体传感器的制备和检测应用提供了必要的理论基础。
Nanotubes have attracted considerable interest because of their unique propertiesand many potential applications. One such application is their use as a chemical sensordue to their large surface area and hollow geometry. Gases can flow through the tubesbecause they are hollow. Therefore, gas can be adsorbed on the outer and inner surface.Compared with traditional gas sensors, nanotube gas sensors have some advantages,such as higher sensitivity, faster response time, and can effectively reduce the size of thesensor. Nanotube gas sensors can be used to detect small concentrations of gasmolecules with high responsiveness (ppb level). Silicon carbide nanotubes (SiCNTs) aresemiconductors independent of their helicity and radius, and have exceptional properties,such as thermal stability, chemical inertness, which make them potential candidates forgas monitoring that operate in harsh environments. By doping impurity atoms intoSiCNTs, the electrical and chemical properties will be modified, and improve theadsorption capability of SiCNTs. Studies on adsorption properties of gases on SiCNTsare not only of high theoretical value, but also of great practical significance. Theadsorption properties of the carbon-based and nitrogen-based on intrinsic andboron-doped (B-doped) SiCNTs are studied with density functional theory (DFT). Theelectronic transport properties of B-doped and NO2adsorbed SiCNTs are studied withthe method combined DFT with nonequilibrium Green’s function (NEGF) and the mainconclusions are as follows:
1. Adsorption properties of carbon-based gases on SiCNTs
Structure and electronic properties of intrinsic and B-doped SiCNTs with andwithout adsorption of carbon dioxide (CO2) and carbon monoxide (CO) are calculatedwith CASTEP package based density functional theory. Stable adsorptions between thegas molecules and SiCNTs are formed. After the adsorption of CO2and CO molecules,band gap of intrinsic and B-doped SiCNTs are significantly reduced. The conductivitiesof intrinsic and B-doped SiCNTs are enhanced obviously, so the detection of electricsignal is possible. Intrinsic and B-doped SiCNT are expected a potential candidate todetect the presence of CO2and CO, and our results are meaningful to the developmentof the SiCNT gas sensors.
2. Adsorption properties of nitrogen-based gases on SiCNTs
Structure and electronic properties of intrinsic SiCNTs with adsorption of nitrogendioxide (NO2), nitrous oxide (N2O), nitric oxide (NO) and ammonia (NH3) arecalculated based on density functional theory. And structure and electronic properties ofB-doped SiCNTs with adsorption of NO2and N2O are also studied. After the adsorptionof NO2and N2O molecules, band gap of intrinsic and B-doped SiCNTs are significantlyreduced. The conductivities of intrinsic and B-doped SiCNTs are enhanced obviously,so the detection of electric signal is possible. Although the adsorption of NO gas isphysical adsorption, but NO molecule has evidently effect on electrical properties ofSiCNT, so SiCNT have the ability to detect NO gas. The adsorption of NH3moleculehas no significantly influence on SiCNT.
3. Transport properties of B-doped (8,0) single-walled SiCNTs
The transport properties of B-doped (8,0) single-walled SiCNTs are investigatedwith the method combined DFT with NEGF. The transmission coefficients near theFermi energy are nearly zero. This means that the B-doped SiCNT is a semiconductorand consistent with the results of calculations based on the first principle calculation.The current under positive bias can be divided into three parts. Along with the biasrange from0.0V to0.8V and from1.0V to2.0V, the current rises with the increase ofthe bias. And as the bias ranges from0.8V to1.0V, negative differential resistance(NDR) effect is observed. It is difficulty for electrons tunneling from one electrode toanother with the increase of localization of molecular orbital, which is the essentialreason for NDR.
4. Transport properties of SiCNTs with NO2molecule adsorption
The transport properties of SiCNTs with NO2molecule adsorption are investigatedwith the method combined DFT with NEGF. The transport property is workingmechanism of the SiCNTs NO2gas sensor. Based on the voltage current (I-V)characteristic of the adsorption system, from+1.1V under positive bias, the differencebetween the I-V curves of the sensor with and without NO2molecule begins to increase.Under the bias of+1.5V, the current of the sensor is about1.5times of that with no gasmolecule adsorbed, which is large enough for detecting the gas in application. Ourresults are meaningful to the studies on the SiC nanotube gas sensors.
The studies on the adsorption properties of the carbon-based and nitrogen-based onintrinsic and B-doped SiCNTs and electronic transport properties of B-doped and NO2adsorbed SiCNTs are meaningful to the model, development and application of SiCNTgas sensors.
1.碳化硅纳米管碳基气体吸附特性研究
基于第一性原理的密度泛函理论模拟分析了本征及掺硼(8,0)碳化硅纳米管一氧化碳(CO)、二氧化碳(CO2)气体的吸附特性，分析气体吸附对碳化硅纳米管电学特性的影响。CO2及CO气体与本征及掺硼碳化硅纳米管均可行成稳定的化学吸附，气体吸附后，本征及掺硼碳化硅纳米管禁带宽度减小，增强了碳化硅纳米管的导电能力，使检测电信号成为了可能。这说明，本征及掺硼碳化硅纳米管对CO2及CO气体是敏感的，具有较强的检测能力，是制备CO2及CO气体传感器的理想材料。
2.碳化硅纳米管氮基气体吸附特性研究
基于第一性原理的密度泛函理论模拟分析了本征(8,0)碳化硅纳米管二氧化氮(NO2)、一氧化二氮(N2O)、一氧化氮(NO)、氨气(NH3)等气体的吸附特性以及掺硼(8,0)碳化硅纳米管NO2、N2O气体的吸附特性，分析气体吸附对碳化硅纳米管电学特性的影响。NO2及N2O气体吸附后，本征及掺硼碳化硅纳米管禁带宽度减小，增强了碳化硅纳米管的导电能力，说明本征及掺硼碳化硅纳米管对NO2及N2O气体是敏感的，具有检测能力，是制备NO2及N2O气体传感器的理想材料。NO气体吸附虽然属于物理吸附范畴，但其吸附后对碳化硅纳米管的电学性能影响较大，碳化硅纳米管具备检测NO气体的能力；NH3气体吸附后对碳化硅纳米管的电学性能影响较小。
3.掺硼碳化硅纳米管输运特性研究
采用结合密度泛函理论的非平衡格林函数方法系统的研究了耦合于金电极的掺硼(8,0)碳化硅纳米管的输运特性。掺硼(8,0)碳化硅纳米管平衡态透射谱中存在一个的透射谷，说明掺硼碳化硅纳米管为半导体，这和第一性原理的计算结果是一致的。非平衡态输运特性中，在正偏压范围内，I-V特性曲线可以分为三个部分：从0V到0.8V和从1.0V到2V偏置电压范围内，电流随着偏压的增加而增加；而从0.8V到1.0V偏置电压区间，我们发现了微分负阻效应，微分负阻效应是由不同偏压下，分子轨道的局域性增强，从而使电极间电子的隧穿变得困难引起的。
4.二氧化氮气体吸附碳化硅纳米管体系输运特性研究
采用结合密度泛函理论的非平衡的格林函数方法系统的研究了耦合于金电极的二氧化氮气体吸附后碳化硅纳米管的输运特性，这是碳化硅纳米管气体传感器的工作基础。
对比气体吸附前后的伏安特性发现，当偏置电压为1.5V时，由于气体吸附后产生新的透射峰，增大了气体吸附后的电流，吸附后的电流约为吸附前的1.5倍，这个差别已经足够进行电信号检测，这也将使碳化硅纳米管气体传感器的应用成为可能，这也是传感器工作的理论基础。
本文对碳化硅纳米管碳基、氮基气体的吸附特性进行了深入研究，建立了气体吸附前后碳化硅纳米管模型，模拟分析了气体吸附对本征及掺硼碳化硅纳米管电学特性的影响，得到了碳化硅纳米管对检测气体的敏感性；通过分析气体吸附前后碳化硅纳米管输运特性的变化，系统的分析了碳化硅纳米管气体传感器的工作机理，为碳化硅纳米管气体传感器的制备和检测应用提供了必要的理论基础。
Nanotubes have attracted considerable interest because of their unique propertiesand many potential applications. One such application is their use as a chemical sensordue to their large surface area and hollow geometry. Gases can flow through the tubesbecause they are hollow. Therefore, gas can be adsorbed on the outer and inner surface.Compared with traditional gas sensors, nanotube gas sensors have some advantages,such as higher sensitivity, faster response time, and can effectively reduce the size of thesensor. Nanotube gas sensors can be used to detect small concentrations of gasmolecules with high responsiveness (ppb level). Silicon carbide nanotubes (SiCNTs) aresemiconductors independent of their helicity and radius, and have exceptional properties,such as thermal stability, chemical inertness, which make them potential candidates forgas monitoring that operate in harsh environments. By doping impurity atoms intoSiCNTs, the electrical and chemical properties will be modified, and improve theadsorption capability of SiCNTs. Studies on adsorption properties of gases on SiCNTsare not only of high theoretical value, but also of great practical significance. Theadsorption properties of the carbon-based and nitrogen-based on intrinsic andboron-doped (B-doped) SiCNTs are studied with density functional theory (DFT). Theelectronic transport properties of B-doped and NO2adsorbed SiCNTs are studied withthe method combined DFT with nonequilibrium Green’s function (NEGF) and the mainconclusions are as follows:
1. Adsorption properties of carbon-based gases on SiCNTs
Structure and electronic properties of intrinsic and B-doped SiCNTs with andwithout adsorption of carbon dioxide (CO2) and carbon monoxide (CO) are calculatedwith CASTEP package based density functional theory. Stable adsorptions between thegas molecules and SiCNTs are formed. After the adsorption of CO2and CO molecules,band gap of intrinsic and B-doped SiCNTs are significantly reduced. The conductivitiesof intrinsic and B-doped SiCNTs are enhanced obviously, so the detection of electricsignal is possible. Intrinsic and B-doped SiCNT are expected a potential candidate todetect the presence of CO2and CO, and our results are meaningful to the developmentof the SiCNT gas sensors.
2. Adsorption properties of nitrogen-based gases on SiCNTs
Structure and electronic properties of intrinsic SiCNTs with adsorption of nitrogendioxide (NO2), nitrous oxide (N2O), nitric oxide (NO) and ammonia (NH3) arecalculated based on density functional theory. And structure and electronic properties ofB-doped SiCNTs with adsorption of NO2and N2O are also studied. After the adsorptionof NO2and N2O molecules, band gap of intrinsic and B-doped SiCNTs are significantlyreduced. The conductivities of intrinsic and B-doped SiCNTs are enhanced obviously,so the detection of electric signal is possible. Although the adsorption of NO gas isphysical adsorption, but NO molecule has evidently effect on electrical properties ofSiCNT, so SiCNT have the ability to detect NO gas. The adsorption of NH3moleculehas no significantly influence on SiCNT.
3. Transport properties of B-doped (8,0) single-walled SiCNTs
The transport properties of B-doped (8,0) single-walled SiCNTs are investigatedwith the method combined DFT with NEGF. The transmission coefficients near theFermi energy are nearly zero. This means that the B-doped SiCNT is a semiconductorand consistent with the results of calculations based on the first principle calculation.The current under positive bias can be divided into three parts. Along with the biasrange from0.0V to0.8V and from1.0V to2.0V, the current rises with the increase ofthe bias. And as the bias ranges from0.8V to1.0V, negative differential resistance(NDR) effect is observed. It is difficulty for electrons tunneling from one electrode toanother with the increase of localization of molecular orbital, which is the essentialreason for NDR.
4. Transport properties of SiCNTs with NO2molecule adsorption
The transport properties of SiCNTs with NO2molecule adsorption are investigatedwith the method combined DFT with NEGF. The transport property is workingmechanism of the SiCNTs NO2gas sensor. Based on the voltage current (I-V)characteristic of the adsorption system, from+1.1V under positive bias, the differencebetween the I-V curves of the sensor with and without NO2molecule begins to increase.Under the bias of+1.5V, the current of the sensor is about1.5times of that with no gasmolecule adsorbed, which is large enough for detecting the gas in application. Ourresults are meaningful to the studies on the SiC nanotube gas sensors.
The studies on the adsorption properties of the carbon-based and nitrogen-based onintrinsic and B-doped SiCNTs and electronic transport properties of B-doped and NO2adsorbed SiCNTs are meaningful to the model, development and application of SiCNTgas sensors.
引文
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