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Gas Phase Chemistry of Trimethylboron in Thermal Chemical Vapor Deposition
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-11-20 00:00:00 , DOI: 10.1021/acs.jpcc.7b09538 Mewlude Imam 1, 2 , Laurent Souqui 1 , Jan Herritsch 3 , Andreas Stegmüller 3 , Carina Höglund 1, 2 , Susann Schmidt 1 , Richard Hall-Wilton 2, 4 , Hans Högberg 1 , Jens Birch 1 , Ralf Tonner 3 , Henrik Pedersen 1
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-11-20 00:00:00 , DOI: 10.1021/acs.jpcc.7b09538 Mewlude Imam 1, 2 , Laurent Souqui 1 , Jan Herritsch 3 , Andreas Stegmüller 3 , Carina Höglund 1, 2 , Susann Schmidt 1 , Richard Hall-Wilton 2, 4 , Hans Högberg 1 , Jens Birch 1 , Ralf Tonner 3 , Henrik Pedersen 1
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Alkylboranes, such as trimethylboron (TMB) and triethylboron (TEB), are promising alternative precursors in low-temperature chemical vapor deposition (CVD) of boron-containing thin films. In this study, CVD growth of B–C films using TMB and quantum-chemical calculations to elucidate a gas phase chemical mechanism were undertaken. Dense, amorphous, boron-rich (B/C = 1.5–3) films were deposited at 1000 °C in both dihydrogen and argon ambients, while films with crystalline B4C and B25C inclusions were deposited at 1100 °C in dihydrogen. A script-based automatization scheme was implemented for the quantum-chemical computations to enable time efficient screening of thousands of possible gas phase CVD reactions. The quantum-chemical calculations suggest TMB is mainly decomposed by an unimolecular α-H elimination of methane, which is complemented by dihydrogen-assisted elimination of methane in dihydrogen.
中文翻译：
热化学气相沉积中三甲基硼的气相化学
烷基硼烷，例如三甲基硼（TMB）和三乙基硼（TEB），在含硼薄膜的低温化学气相沉积（CVD）中是有前途的替代前体。在这项研究中，使用TMB和量子化学计算阐明了气相化学机理，进行了B–C膜的CVD生长。致密，非晶态，富含硼（B / C = 1.5–3）的膜在1000°C的氢气和氩气环境中沉积，而晶体B 4 C和B 25的薄膜C夹杂物在1100°C的氢气中沉积。基于脚本的自动化方案已用于量子化学计算，以实现时间高效的数千种可能的气相CVD反应筛选。量子化学计算表明，TMB主要由甲烷的单分子α-H消除而分解，辅之以二氢辅助消除的二氢甲烷。
更新日期：2017-11-20
中文翻译：
热化学气相沉积中三甲基硼的气相化学
烷基硼烷，例如三甲基硼（TMB）和三乙基硼（TEB），在含硼薄膜的低温化学气相沉积（CVD）中是有前途的替代前体。在这项研究中，使用TMB和量子化学计算阐明了气相化学机理，进行了B–C膜的CVD生长。致密，非晶态，富含硼（B / C = 1.5–3）的膜在1000°C的氢气和氩气环境中沉积，而晶体B 4 C和B 25的薄膜C夹杂物在1100°C的氢气中沉积。基于脚本的自动化方案已用于量子化学计算，以实现时间高效的数千种可能的气相CVD反应筛选。量子化学计算表明，TMB主要由甲烷的单分子α-H消除而分解，辅之以二氢辅助消除的二氢甲烷。
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